(3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine

C24H40N2 — CID 134546945

IUPAC(3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine
SMILESC=CCCC(CCC1=CC(C)(CNC)CC=C1C(=C)C)/C(=C\CC)NC
InChIInChI=1S/C24H40N2/c1-8-10-12-20(23(26-7)11-9-2)13-14-21-17-24(5,18-25-6)16-15-22(21)19(3)4/h8,11,15,17,20,25-26H,1,3,9-10,12-14,16,18H2,2,4-7H3/b23-11+
InChIKeyYDHICBQFASGNHF-FOKLQQMPSA-N
MW356.60 g/mol
LogP5.92
Rot. Bonds12

About (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine

(3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine (PubChem CID 134546945) has the molecular formula C24H40N2 and a molecular weight of 356.60 g/mol. Its IUPAC name is (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine.

Molecular Properties

Compound Name(3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine
PubChem CID134546945
Molecular FormulaC24H40N2
Molecular Weight356.60 g/mol
Exact Mass356.32
IUPAC Name(3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine
SMILESC=CCCC(CCC1=CC(C)(CNC)CC=C1C(=C)C)/C(=C\CC)NC
InChIInChI=1S/C24H40N2/c1-8-10-12-20(23(26-7)11-9-2)13-14-21-17-24(5,18-25-6)16-15-22(21)19(3)4/h8,11,15,17,20,25-26H,1,3,9-10,12-14,16,18H2,2,4-7H3/b23-11+
InChIKeyYDHICBQFASGNHF-FOKLQQMPSA-N
XLogP5.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine?
The IUPAC name of (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine (CID 134546945) is (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine.
What is the SMILES notation for (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine?
The canonical SMILES for (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine is C=CCCC(CCC1=CC(C)(CNC)CC=C1C(=C)C)/C(=C\CC)NC.
What is the InChIKey of (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine?
The InChIKey is YDHICBQFASGNHF-FOKLQQMPSA-N. The full InChI is InChI=1S/C24H40N2/c1-8-10-12-20(23(26-7)11-9-2)13-14-21-17-24(5,18-25-6)16-15-22(21)19(3)4/h8,11,15,17,20,25-26H,1,3,9-10,12-14,16,18H2,2,4-7H3/b23-11+.
What are the key properties of (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine?
(3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine has a molecular weight of 356.60 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-methyl-5-[2-[3-methyl-3-(methylaminomethyl)-6-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl]ethyl]nona-3,8-dien-4-amine is sourced from PubChem (CID 134546945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).