1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride

C136H188Cl6N30O12 — CID 172958078

IUPAC1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride
SMILESCC(C)Oc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OC(C)C)cc2)cc1.CCCCCCCCOc1ccc(/C=N/NC(N)=N/N=C/c2ccc(CCCCOCCCC)cc2)cc1.CCCCCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCCCCC)cc2)cc1.CCCCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCCCC)cc2)cc1.CCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCC)cc2)cc1.COc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OC)cc2)cc1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H47N5O2.C25H35N5O2.C23H31N5O2.C21H27N5O2.C19H23N5O2.C17H19N5O2.6ClH/c1-3-5-7-8-9-11-24-38-30-20-18-29(19-21-30)26-34-36-31(32)35-33-25-28-16-14-27(15-17-28)13-10-12-23-37-22-6-4-2;1-3-5-7-17-31-23-13-9-21(10-14-23)19-27-29-25(26)30-28-20-22-11-15-24(16-12-22)32-18-8-6-4-2;1-3-5-15-29-21-11-7-19(8-12-21)17-25-27-23(24)28-26-18-20-9-13-22(14-10-20)30-16-6-4-2;1-15(2)27-19-9-5-17(6-10-19)13-23-25-21(22)26-24-14-18-7-11-20(12-8-18)28-16(3)4;1-3-25-17-9-5-15(6-10-17)13-21-23-19(20)24-22-14-16-7-11-18(12-8-16)26-4-2;1-23-15-7-3-13(4-8-15)11-19-21-17(18)22-20-12-14-5-9-16(24-2)10-6-14;;;;;;/h14-21,25-26H,3-13,22-24H2,1-2H3,(H3,32,35,36);9-16,19-20H,3-8,17-18H2,1-2H3,(H3,26,29,30);7-14,17-18H,3-6,15-16H2,1-2H3,(H3,24,27,28);5-16H,1-4H3,(H3,22,25,26);5-14H,3-4H2,1-2H3,(H3,20,23,24);3-12H,1-2H3,(H3,18,21,22);6*1H/b33-25+,34-26+;27-19+,28-20+;25-17+,26-18+;23-13+,24-14+;21-13+,22-14+;19-11+,20-12+;;;;;;
InChIKeyKTICOCQYSORRBH-ATMAMMESSA-N
MW2647.92 g/mol
LogP27.05
Rot. Bonds68

About 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride

1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride (PubChem CID 172958078) has the molecular formula C136H188Cl6N30O12 and a molecular weight of 2647.92 g/mol. Its IUPAC name is 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride.

Molecular Properties

Compound Name1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride
PubChem CID172958078
Molecular FormulaC136H188Cl6N30O12
Molecular Weight2647.92 g/mol
Exact Mass2643.32
IUPAC Name1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride
SMILESCC(C)Oc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OC(C)C)cc2)cc1.CCCCCCCCOc1ccc(/C=N/NC(N)=N/N=C/c2ccc(CCCCOCCCC)cc2)cc1.CCCCCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCCCCC)cc2)cc1.CCCCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCCCC)cc2)cc1.CCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCC)cc2)cc1.COc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OC)cc2)cc1.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C31H47N5O2.C25H35N5O2.C23H31N5O2.C21H27N5O2.C19H23N5O2.C17H19N5O2.6ClH/c1-3-5-7-8-9-11-24-38-30-20-18-29(19-21-30)26-34-36-31(32)35-33-25-28-16-14-27(15-17-28)13-10-12-23-37-22-6-4-2;1-3-5-7-17-31-23-13-9-21(10-14-23)19-27-29-25(26)30-28-20-22-11-15-24(16-12-22)32-18-8-6-4-2;1-3-5-15-29-21-11-7-19(8-12-21)17-25-27-23(24)28-26-18-20-9-13-22(14-10-20)30-16-6-4-2;1-15(2)27-19-9-5-17(6-10-19)13-23-25-21(22)26-24-14-18-7-11-20(12-8-18)28-16(3)4;1-3-25-17-9-5-15(6-10-17)13-21-23-19(20)24-22-14-16-7-11-18(12-8-16)26-4-2;1-23-15-7-3-13(4-8-15)11-19-21-17(18)22-20-12-14-5-9-16(24-2)10-6-14;;;;;;/h14-21,25-26H,3-13,22-24H2,1-2H3,(H3,32,35,36);9-16,19-20H,3-8,17-18H2,1-2H3,(H3,26,29,30);7-14,17-18H,3-6,15-16H2,1-2H3,(H3,24,27,28);5-16H,1-4H3,(H3,22,25,26);5-14H,3-4H2,1-2H3,(H3,20,23,24);3-12H,1-2H3,(H3,18,21,22);6*1H/b33-25+,34-26+;27-19+,28-20+;25-17+,26-18+;23-13+,24-14+;21-13+,22-14+;19-11+,20-12+;;;;;;
InChIKeyKTICOCQYSORRBH-ATMAMMESSA-N
XLogP27.05
TPSA561.54 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds68
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002647.92
LogP ≤ 527.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride with MolForge

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Related Compounds

2-[(E)-(4-butoxyphenyl)methylideneamino]-1-[(E)-(4-pentoxyphenyl)methylideneamino]guanidine
CID 172923446
1,2-bis[(4-ethoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 157053375
1,2-bis[(4-butylphenyl)methylideneamino]guanidine
CID 118918863
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
1,2-bis[(E)-[4-(4-propylphenoxy)phenyl]methylideneamino]guanidine
CID 172983389
N-[[4-[2-(4-hexylphenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 3923690
4-[(4-ethoxyphenoxy)methyl]-N-[(4-hexoxyphenyl)methylideneamino]benzamide
CID 4541932
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
[(E)-(4-heptoxyphenyl)methylideneamino]urea
CID 14915218
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(E)-(4-pentoxyphenyl)methylideneamino]urea
CID 6909458

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride?
The IUPAC name of 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride (CID 172958078) is 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride.
What is the SMILES notation for 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride?
The canonical SMILES for 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride is CC(C)Oc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OC(C)C)cc2)cc1.CCCCCCCCOc1ccc(/C=N/NC(N)=N/N=C/c2ccc(CCCCOCCCC)cc2)cc1.CCCCCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCCCCC)cc2)cc1.CCCCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCCCC)cc2)cc1.CCOc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OCC)cc2)cc1.COc1ccc(/C=N/N=C(N)N/N=C/c2ccc(OC)cc2)cc1.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride?
The InChIKey is KTICOCQYSORRBH-ATMAMMESSA-N. The full InChI is InChI=1S/C31H47N5O2.C25H35N5O2.C23H31N5O2.C21H27N5O2.C19H23N5O2.C17H19N5O2.6ClH/c1-3-5-7-8-9-11-24-38-30-20-18-29(19-21-30)26-34-36-31(32)35-33-25-28-16-14-27(15-17-28)13-10-12-23-37-22-6-4-2;1-3-5-7-17-31-23-13-9-21(10-14-23)19-27-29-25(26)30-28-20-22-11-15-24(16-12-22)32-18-8-6-4-2;1-3-5-15-29-21-11-7-19(8-12-21)17-25-27-23(24)28-26-18-20-9-13-22(14-10-20)30-16-6-4-2;1-15(2)27-19-9-5-17(6-10-19)13-23-25-21(22)26-24-14-18-7-11-20(12-8-18)28-16(3)4;1-3-25-17-9-5-15(6-10-17)13-21-23-19(20)24-22-14-16-7-11-18(12-8-16)26-4-2;1-23-15-7-3-13(4-8-15)11-19-21-17(18)22-20-12-14-5-9-16(24-2)10-6-14;;;;;;/h14-21,25-26H,3-13,22-24H2,1-2H3,(H3,32,35,36);9-16,19-20H,3-8,17-18H2,1-2H3,(H3,26,29,30);7-14,17-18H,3-6,15-16H2,1-2H3,(H3,24,27,28);5-16H,1-4H3,(H3,22,25,26);5-14H,3-4H2,1-2H3,(H3,20,23,24);3-12H,1-2H3,(H3,18,21,22);6*1H/b33-25+,34-26+;27-19+,28-20+;25-17+,26-18+;23-13+,24-14+;21-13+,22-14+;19-11+,20-12+;;;;;;.
What are the key properties of 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride?
1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride has a molecular weight of 2647.92 g/mol, XLogP of 27.05, 68 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(4-butoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-ethoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-pentoxyphenyl)methylideneamino]guanidine;1,2-bis[(E)-(4-propan-2-yloxyphenyl)methylideneamino]guanidine;2-[(E)-[4-(4-butoxybutyl)phenyl]methylideneamino]-1-[(E)-(4-octoxyphenyl)methylideneamino]guanidine;hexahydrochloride is sourced from PubChem (CID 172958078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).