(3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine

C18H29N3 — CID 130390021

IUPAC(3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine
SMILESC=CC1=C(CNC(C)/C(N)=C/C(C)=C(/C)N)C(C)(C)C=C1
InChIInChI=1S/C18H29N3/c1-7-15-8-9-18(5,6)16(15)11-21-14(4)17(20)10-12(2)13(3)19/h7-10,14,21H,1,11,19-20H2,2-6H3/b13-12-,17-10-
InChIKeyWQFAIEAIRZWLHG-ZLTRIVSTSA-N
MW287.45 g/mol
LogP3.14
Rot. Bonds6

About (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine

(3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine (PubChem CID 130390021) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine.

Molecular Properties

Compound Name(3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine
PubChem CID130390021
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name(3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine
SMILESC=CC1=C(CNC(C)/C(N)=C/C(C)=C(/C)N)C(C)(C)C=C1
InChIInChI=1S/C18H29N3/c1-7-15-8-9-18(5,6)16(15)11-21-14(4)17(20)10-12(2)13(3)19/h7-10,14,21H,1,11,19-20H2,2-6H3/b13-12-,17-10-
InChIKeyWQFAIEAIRZWLHG-ZLTRIVSTSA-N
XLogP3.14
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine?
The IUPAC name of (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine (CID 130390021) is (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine.
What is the SMILES notation for (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine?
The canonical SMILES for (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine is C=CC1=C(CNC(C)/C(N)=C/C(C)=C(/C)N)C(C)(C)C=C1.
What is the InChIKey of (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine?
The InChIKey is WQFAIEAIRZWLHG-ZLTRIVSTSA-N. The full InChI is InChI=1S/C18H29N3/c1-7-15-8-9-18(5,6)16(15)11-21-14(4)17(20)10-12(2)13(3)19/h7-10,14,21H,1,11,19-20H2,2-6H3/b13-12-,17-10-.
What are the key properties of (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine?
(3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine has a molecular weight of 287.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-N-[(2-ethenyl-5,5-dimethylcyclopenta-1,3-dien-1-yl)methyl]-5-methylhepta-3,5-diene-2,3,6-triamine is sourced from PubChem (CID 130390021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).