(2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine

C19H31NS — CID 144805366

IUPAC(2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine
SMILESC=C/C=C(SC(/C=C\CC)=C(C)C)\C(=C/C)N(CC)CC
InChIInChI=1S/C19H31NS/c1-8-13-15-18(16(6)7)21-19(14-9-2)17(10-3)20(11-4)12-5/h9-10,13-15H,2,8,11-12H2,1,3-7H3/b15-13-,17-10+,19-14+
InChIKeyMGXFVGLUBBBFDC-OKVFLNSDSA-N
MW305.53 g/mol
LogP6.30
Rot. Bonds9

About (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine

(2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine (PubChem CID 144805366) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine
PubChem CID144805366
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name(2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine
SMILESC=C/C=C(SC(/C=C\CC)=C(C)C)\C(=C/C)N(CC)CC
InChIInChI=1S/C19H31NS/c1-8-13-15-18(16(6)7)21-19(14-9-2)17(10-3)20(11-4)12-5/h9-10,13-15H,2,8,11-12H2,1,3-7H3/b15-13-,17-10+,19-14+
InChIKeyMGXFVGLUBBBFDC-OKVFLNSDSA-N
XLogP6.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine (CID 144805366) is (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine is C=C/C=C(SC(/C=C\CC)=C(C)C)\C(=C/C)N(CC)CC.
What is the InChIKey of (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine?
The InChIKey is MGXFVGLUBBBFDC-OKVFLNSDSA-N. The full InChI is InChI=1S/C19H31NS/c1-8-13-15-18(16(6)7)21-19(14-9-2)17(10-3)20(11-4)12-5/h9-10,13-15H,2,8,11-12H2,1,3-7H3/b15-13-,17-10+,19-14+.
What are the key properties of (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine?
(2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine has a molecular weight of 305.53 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N,N-diethyl-4-[(4Z)-2-methylhepta-2,4-dien-3-yl]sulfanylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 144805366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).