(3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine

C18H35N — CID 139397131

IUPAC(3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine
SMILESC=C(C)/C(CC)=C(\CC)N(C)CC(C)CCCCC
InChIInChI=1S/C18H35N/c1-8-11-12-13-16(6)14-19(7)18(10-3)17(9-2)15(4)5/h16H,4,8-14H2,1-3,5-7H3/b18-17+
InChIKeyMBNWNPOUQNRRSB-ISLYRVAYSA-N
MW265.48 g/mol
LogP5.78
Rot. Bonds10

About (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine

(3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine (PubChem CID 139397131) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine
PubChem CID139397131
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Name(3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine
SMILESC=C(C)/C(CC)=C(\CC)N(C)CC(C)CCCCC
InChIInChI=1S/C18H35N/c1-8-11-12-13-16(6)14-19(7)18(10-3)17(9-2)15(4)5/h16H,4,8-14H2,1-3,5-7H3/b18-17+
InChIKeyMBNWNPOUQNRRSB-ISLYRVAYSA-N
XLogP5.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine?
The IUPAC name of (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine (CID 139397131) is (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine.
What is the SMILES notation for (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine?
The canonical SMILES for (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine is C=C(C)/C(CC)=C(\CC)N(C)CC(C)CCCCC.
What is the InChIKey of (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine?
The InChIKey is MBNWNPOUQNRRSB-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H35N/c1-8-11-12-13-16(6)14-19(7)18(10-3)17(9-2)15(4)5/h16H,4,8-14H2,1-3,5-7H3/b18-17+.
What are the key properties of (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine?
(3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine has a molecular weight of 265.48 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethyl-N,5-dimethyl-N-(2-methylheptyl)hexa-3,5-dien-3-amine is sourced from PubChem (CID 139397131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).