N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine

C16H22N8 — CID 11820808

IUPACN"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine
SMILESCc1ccc2c3c(ccc2c1)C(=N\NC(N)N)/C(=N\NC(N)N)C3
InChIInChI=1S/C16H22N8/c1-8-2-4-10-9(6-8)3-5-11-12(10)7-13(21-23-15(17)18)14(11)22-24-16(19)20/h2-6,15-16,23-24H,7,17-20H2,1H3/b21-13-,22-14+
InChIKeyKBXLZXXABLCZJE-VOKWCDJLSA-N
MW326.41 g/mol
LogP-0.65
Rot. Bonds4

About N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine

N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine (PubChem CID 11820808) has the molecular formula C16H22N8 and a molecular weight of 326.41 g/mol. Its IUPAC name is N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine.

Molecular Properties

Compound NameN"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine
PubChem CID11820808
Molecular FormulaC16H22N8
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC NameN"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine
SMILESCc1ccc2c3c(ccc2c1)C(=N\NC(N)N)/C(=N\NC(N)N)C3
InChIInChI=1S/C16H22N8/c1-8-2-4-10-9(6-8)3-5-11-12(10)7-13(21-23-15(17)18)14(11)22-24-16(19)20/h2-6,15-16,23-24H,7,17-20H2,1H3/b21-13-,22-14+
InChIKeyKBXLZXXABLCZJE-VOKWCDJLSA-N
XLogP-0.65
TPSA152.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine?
The IUPAC name of N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine (CID 11820808) is N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine.
What is the SMILES notation for N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine?
The canonical SMILES for N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine is Cc1ccc2c3c(ccc2c1)C(=N\NC(N)N)/C(=N\NC(N)N)C3.
What is the InChIKey of N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine?
The InChIKey is KBXLZXXABLCZJE-VOKWCDJLSA-N. The full InChI is InChI=1S/C16H22N8/c1-8-2-4-10-9(6-8)3-5-11-12(10)7-13(21-23-15(17)18)14(11)22-24-16(19)20/h2-6,15-16,23-24H,7,17-20H2,1H3/b21-13-,22-14+.
What are the key properties of N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine?
N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine has a molecular weight of 326.41 g/mol, XLogP of -0.65, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N"-[(Z)-[(3E)-3-(diaminomethylhydrazinylidene)-7-methyl-1H-cyclopenta[a]naphthalen-2-ylidene]amino]methanetriamine is sourced from PubChem (CID 11820808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).