N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine

C16H24N12 — CID 6419130

IUPACN"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine
SMILESNC(N)N/N=c1c(=N\NC(N)N)\c(=N\NC(N)N)c2cc3ccccc3cc\12
InChIInChI=1S/C16H24N12/c17-14(18)26-23-11-9-5-7-3-1-2-4-8(7)6-10(9)12(24-27-15(19)20)13(11)25-28-16(21)22/h1-6,14-16,26-28H,17-22H2/b23-11-,24-12+,25-13-
InChIKeyDYTQVHOZXVTYNA-UMMZSPTGSA-N
MW384.45 g/mol
LogP-4.31
Rot. Bonds6

About N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine

N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine (PubChem CID 6419130) has the molecular formula C16H24N12 and a molecular weight of 384.45 g/mol. Its IUPAC name is N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine.

Molecular Properties

Compound NameN"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine
PubChem CID6419130
Molecular FormulaC16H24N12
Molecular Weight384.45 g/mol
Exact Mass384.22
IUPAC NameN"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine
SMILESNC(N)N/N=c1c(=N\NC(N)N)\c(=N\NC(N)N)c2cc3ccccc3cc\12
InChIInChI=1S/C16H24N12/c17-14(18)26-23-11-9-5-7-3-1-2-4-8(7)6-10(9)12(24-27-15(19)20)13(11)25-28-16(21)22/h1-6,14-16,26-28H,17-22H2/b23-11-,24-12+,25-13-
InChIKeyDYTQVHOZXVTYNA-UMMZSPTGSA-N
XLogP-4.31
TPSA229.29 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500384.45
LogP ≤ 5-4.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine?
The IUPAC name of N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine (CID 6419130) is N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine.
What is the SMILES notation for N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine?
The canonical SMILES for N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine is NC(N)N/N=c1c(=N\NC(N)N)\c(=N\NC(N)N)c2cc3ccccc3cc\12.
What is the InChIKey of N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine?
The InChIKey is DYTQVHOZXVTYNA-UMMZSPTGSA-N. The full InChI is InChI=1S/C16H24N12/c17-14(18)26-23-11-9-5-7-3-1-2-4-8(7)6-10(9)12(24-27-15(19)20)13(11)25-28-16(21)22/h1-6,14-16,26-28H,17-22H2/b23-11-,24-12+,25-13-.
What are the key properties of N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine?
N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine has a molecular weight of 384.45 g/mol, XLogP of -4.31, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N"-[(E)-[(3Z)-2,3-bis(diaminomethylhydrazinylidene)cyclopenta[b]naphthalen-1-ylidene]amino]methanetriamine is sourced from PubChem (CID 6419130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).