(1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine

C20H37NO2 — CID 126583476

IUPAC(1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine
SMILESC/C=C\C(=CCC/C(C)=C\N(C)CCCOC)OCC(C)CC
InChIInChI=1S/C20H37NO2/c1-7-11-20(23-17-18(3)8-2)13-9-12-19(4)16-21(5)14-10-15-22-6/h7,11,13,16,18H,8-10,12,14-15,17H2,1-6H3/b11-7-,19-16-,20-13?
InChIKeyTYBQZVLHSKRMBQ-ZDHQCQPDSA-N
MW323.52 g/mol
LogP5.16
Rot. Bonds13

About (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine

(1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine (PubChem CID 126583476) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine.

Molecular Properties

Compound Name(1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine
PubChem CID126583476
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name(1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine
SMILESC/C=C\C(=CCC/C(C)=C\N(C)CCCOC)OCC(C)CC
InChIInChI=1S/C20H37NO2/c1-7-11-20(23-17-18(3)8-2)13-9-12-19(4)16-21(5)14-10-15-22-6/h7,11,13,16,18H,8-10,12,14-15,17H2,1-6H3/b11-7-,19-16-,20-13?
InChIKeyTYBQZVLHSKRMBQ-ZDHQCQPDSA-N
XLogP5.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine?
The IUPAC name of (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine (CID 126583476) is (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine.
What is the SMILES notation for (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine?
The canonical SMILES for (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine is C/C=C\C(=CCC/C(C)=C\N(C)CCCOC)OCC(C)CC.
What is the InChIKey of (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine?
The InChIKey is TYBQZVLHSKRMBQ-ZDHQCQPDSA-N. The full InChI is InChI=1S/C20H37NO2/c1-7-11-20(23-17-18(3)8-2)13-9-12-19(4)16-21(5)14-10-15-22-6/h7,11,13,16,18H,8-10,12,14-15,17H2,1-6H3/b11-7-,19-16-,20-13?.
What are the key properties of (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine?
(1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine has a molecular weight of 323.52 g/mol, XLogP of 5.16, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,7Z)-N-(3-methoxypropyl)-N,2-dimethyl-6-(2-methylbutoxy)nona-1,5,7-trien-1-amine is sourced from PubChem (CID 126583476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).