(3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine

C29H51N3 — CID 137401214

IUPAC(3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine
SMILESC=C(/C=C/C(CC1CC1)C(=C)CC/C1=C(\N(C)C)NCCCCNC1)CCC(C)C(C)C
InChIInChI=1S/C29H51N3/c1-22(2)24(4)12-10-23(3)11-16-27(20-26-14-15-26)25(5)13-17-28-21-30-18-8-9-19-31-29(28)32(6)7/h11,16,22,24,26-27,30-31H,3,5,8-10,12-15,17-21H2,1-2,4,6-7H3/b16-11+,29-28+
InChIKeyYHXLYZBXFCBROC-SXRWMBTRSA-N
MW441.75 g/mol
LogP6.67
Rot. Bonds13

About (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine

(3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine (PubChem CID 137401214) has the molecular formula C29H51N3 and a molecular weight of 441.75 g/mol. Its IUPAC name is (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine.

Molecular Properties

Compound Name(3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine
PubChem CID137401214
Molecular FormulaC29H51N3
Molecular Weight441.75 g/mol
Exact Mass441.41
IUPAC Name(3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine
SMILESC=C(/C=C/C(CC1CC1)C(=C)CC/C1=C(\N(C)C)NCCCCNC1)CCC(C)C(C)C
InChIInChI=1S/C29H51N3/c1-22(2)24(4)12-10-23(3)11-16-27(20-26-14-15-26)25(5)13-17-28-21-30-18-8-9-19-31-29(28)32(6)7/h11,16,22,24,26-27,30-31H,3,5,8-10,12-15,17-21H2,1-2,4,6-7H3/b16-11+,29-28+
InChIKeyYHXLYZBXFCBROC-SXRWMBTRSA-N
XLogP6.67
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.75
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine?
The IUPAC name of (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine (CID 137401214) is (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine.
What is the SMILES notation for (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine?
The canonical SMILES for (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine is C=C(/C=C/C(CC1CC1)C(=C)CC/C1=C(\N(C)C)NCCCCNC1)CCC(C)C(C)C.
What is the InChIKey of (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine?
The InChIKey is YHXLYZBXFCBROC-SXRWMBTRSA-N. The full InChI is InChI=1S/C29H51N3/c1-22(2)24(4)12-10-23(3)11-16-27(20-26-14-15-26)25(5)13-17-28-21-30-18-8-9-19-31-29(28)32(6)7/h11,16,22,24,26-27,30-31H,3,5,8-10,12-15,17-21H2,1-2,4,6-7H3/b16-11+,29-28+.
What are the key properties of (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine?
(3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine has a molecular weight of 441.75 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-4-(cyclopropylmethyl)-10,11-dimethyl-3,7-dimethylidenedodec-5-enyl]-N,N-dimethyl-2,5,6,7,8,9-hexahydro-1H-1,5-diazonin-4-amine is sourced from PubChem (CID 137401214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).