1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride

C48H82Cl7N31O3 — CID 86584538

IUPAC1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride
SMILESCC(=O)c1cc(NC(=O)NCCCN(CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)cc(C(C)=O)c1.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C48H75N31O3.7ClH/c1-25(67-71-40(49)50)31-16-32(26(2)68-72-41(51)52)20-37(19-31)64-46(77-75-44(57)58)61-10-7-13-79(15-9-12-63-48(82)66-39-23-35(29(5)80)18-36(24-39)30(6)81)14-8-11-62-47(78-76-45(59)60)65-38-21-33(27(3)69-73-42(53)54)17-34(22-38)28(4)70-74-43(55)56;;;;;;;/h16-24H,7-15H2,1-6H3,(H4,49,50,71)(H4,51,52,72)(H4,53,54,73)(H4,55,56,74)(H4,57,58,75)(H4,59,60,76)(H2,61,64,77)(H2,62,65,78)(H2,63,66,82);7*1H
InChIKeyQMTSJYNBTNNGHW-UHFFFAOYSA-N
MW1389.57 g/mol
LogP1.12
Rot. Bonds27

About 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride

1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride (PubChem CID 86584538) has the molecular formula C48H82Cl7N31O3 and a molecular weight of 1389.57 g/mol. Its IUPAC name is 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride.

Molecular Properties

Compound Name1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride
PubChem CID86584538
Molecular FormulaC48H82Cl7N31O3
Molecular Weight1389.57 g/mol
Exact Mass1385.50
IUPAC Name1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride
SMILESCC(=O)c1cc(NC(=O)NCCCN(CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)cc(C(C)=O)c1.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C48H75N31O3.7ClH/c1-25(67-71-40(49)50)31-16-32(26(2)68-72-41(51)52)20-37(19-31)64-46(77-75-44(57)58)61-10-7-13-79(15-9-12-63-48(82)66-39-23-35(29(5)80)18-36(24-39)30(6)81)14-8-11-62-47(78-76-45(59)60)65-38-21-33(27(3)69-73-42(53)54)17-34(22-38)28(4)70-74-43(55)56;;;;;;;/h16-24H,7-15H2,1-6H3,(H4,49,50,71)(H4,51,52,72)(H4,53,54,73)(H4,55,56,74)(H4,57,58,75)(H4,59,60,76)(H2,61,64,77)(H2,62,65,78)(H2,63,66,82);7*1H
InChIKeyQMTSJYNBTNNGHW-UHFFFAOYSA-N
XLogP1.12
TPSA587.19 Ų
H-Bond Donors18
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.57
LogP ≤ 51.12
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1016

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-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride?
The IUPAC name of 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride (CID 86584538) is 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride.
What is the SMILES notation for 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride?
The canonical SMILES for 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride is CC(=O)c1cc(NC(=O)NCCCN(CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)cc(C(C)=O)c1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride?
The InChIKey is QMTSJYNBTNNGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75N31O3.7ClH/c1-25(67-71-40(49)50)31-16-32(26(2)68-72-41(51)52)20-37(19-31)64-46(77-75-44(57)58)61-10-7-13-79(15-9-12-63-48(82)66-39-23-35(29(5)80)18-36(24-39)30(6)81)14-8-11-62-47(78-76-45(59)60)65-38-21-33(27(3)69-73-42(53)54)17-34(22-38)28(4)70-74-43(55)56;;;;;;;/h16-24H,7-15H2,1-6H3,(H4,49,50,71)(H4,51,52,72)(H4,53,54,73)(H4,55,56,74)(H4,57,58,75)(H4,59,60,76)(H2,61,64,77)(H2,62,65,78)(H2,63,66,82);7*1H.
What are the key properties of 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride?
1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride has a molecular weight of 1389.57 g/mol, XLogP of 1.12, 27 rotatable bonds, 18 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis[3-[[[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]propyl]amino]propyl]-3-(3,5-diacetylphenyl)urea;heptahydrochloride is sourced from PubChem (CID 86584538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).