2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine

C20H36N12 — CID 50992447

IUPAC2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine
SMILESC/C(=N\N=C(N)N)c1cc(NCCCCCCCN=C(N)N)cc(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C20H36N12/c1-13(29-31-19(23)24)15-10-16(14(2)30-32-20(25)26)12-17(11-15)27-8-6-4-3-5-7-9-28-18(21)22/h10-12,27H,3-9H2,1-2H3,(H4,21,22,28)(H4,23,24,31)(H4,25,26,32)/b29-13+,30-14+
InChIKeyBNSRKLDRYQDNPA-HZUVFDMRSA-N
MW444.59 g/mol
LogP0.32
Rot. Bonds13

About 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine

2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine (PubChem CID 50992447) has the molecular formula C20H36N12 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine.

Molecular Properties

Compound Name2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine
PubChem CID50992447
Molecular FormulaC20H36N12
Molecular Weight444.59 g/mol
Exact Mass444.32
IUPAC Name2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine
SMILESC/C(=N\N=C(N)N)c1cc(NCCCCCCCN=C(N)N)cc(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C20H36N12/c1-13(29-31-19(23)24)15-10-16(14(2)30-32-20(25)26)12-17(11-15)27-8-6-4-3-5-7-9-28-18(21)22/h10-12,27H,3-9H2,1-2H3,(H4,21,22,28)(H4,23,24,31)(H4,25,26,32)/b29-13+,30-14+
InChIKeyBNSRKLDRYQDNPA-HZUVFDMRSA-N
XLogP0.32
TPSA229.95 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 50.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
CID 45261938
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
CID 45265177
N'-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide;N-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N'-(3,5-diacetylphenyl)decanediamide;N,N'-bis(3,5-diacetylphenyl)decanediamide
CID 172953339
2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine
CID 176917440
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide;N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]formamide
CID 143363498
2-[7-(ethylamino)heptyl]guanidine
CID 10104259
N'-[3-[N-(2-aminoprop-2-enyl)-C-methylcarbonimidoyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[1-[2-(diaminomethylidene)hydrazinyl]ethyl]phenyl]decanediamide
CID 172923908
2-[4-[(2-methyl-3-oxobutan-2-yl)amino]butyl]guanidine
CID 91298685
2-[5-(3-methylbut-2-enylamino)pentyl]guanidine
CID 142908035
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride
CID 173193896
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine?
The IUPAC name of 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine (CID 50992447) is 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine.
What is the SMILES notation for 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine?
The canonical SMILES for 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine is C/C(=N\N=C(N)N)c1cc(NCCCCCCCN=C(N)N)cc(/C(C)=N/N=C(N)N)c1.
What is the InChIKey of 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine?
The InChIKey is BNSRKLDRYQDNPA-HZUVFDMRSA-N. The full InChI is InChI=1S/C20H36N12/c1-13(29-31-19(23)24)15-10-16(14(2)30-32-20(25)26)12-17(11-15)27-8-6-4-3-5-7-9-28-18(21)22/h10-12,27H,3-9H2,1-2H3,(H4,21,22,28)(H4,23,24,31)(H4,25,26,32)/b29-13+,30-14+.
What are the key properties of 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine?
2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine has a molecular weight of 444.59 g/mol, XLogP of 0.32, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]heptyl]guanidine is sourced from PubChem (CID 50992447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).