ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid

C31H52N2O2 — CID 145355735

IUPACethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid
SMILESC=C(C)c1cc(C(=O)O)ccn1.C=C/C=C\C(=C/C)C(CC)N(CCC)C/C(C)=C/C.CC.CC
InChIInChI=1S/C18H31N.C9H9NO2.2C2H6/c1-7-12-13-17(10-4)18(11-5)19(14-8-2)15-16(6)9-3;1-6(2)8-5-7(9(11)12)3-4-10-8;2*1-2/h7,9-10,12-13,18H,1,8,11,14-15H2,2-6H3;3-5H,1H2,2H3,(H,11,12);2*1-2H3/b13-12-,16-9+,17-10+;;;
InChIKeyPKHFZMAAUCBDFB-NFVZBLAQSA-N
MW484.77 g/mol
LogP9.00
Rot. Bonds11

About ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid

ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid (PubChem CID 145355735) has the molecular formula C31H52N2O2 and a molecular weight of 484.77 g/mol. Its IUPAC name is ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid
PubChem CID145355735
Molecular FormulaC31H52N2O2
Molecular Weight484.77 g/mol
Exact Mass484.40
IUPAC Nameethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid
SMILESC=C(C)c1cc(C(=O)O)ccn1.C=C/C=C\C(=C/C)C(CC)N(CCC)C/C(C)=C/C.CC.CC
InChIInChI=1S/C18H31N.C9H9NO2.2C2H6/c1-7-12-13-17(10-4)18(11-5)19(14-8-2)15-16(6)9-3;1-6(2)8-5-7(9(11)12)3-4-10-8;2*1-2/h7,9-10,12-13,18H,1,8,11,14-15H2,2-6H3;3-5H,1H2,2H3,(H,11,12);2*1-2H3/b13-12-,16-9+,17-10+;;;
InChIKeyPKHFZMAAUCBDFB-NFVZBLAQSA-N
XLogP9.00
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The IUPAC name of ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid (CID 145355735) is ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid.
What is the SMILES notation for ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The canonical SMILES for ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid is C=C(C)c1cc(C(=O)O)ccn1.C=C/C=C\C(=C/C)C(CC)N(CCC)C/C(C)=C/C.CC.CC.
What is the InChIKey of ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
The InChIKey is PKHFZMAAUCBDFB-NFVZBLAQSA-N. The full InChI is InChI=1S/C18H31N.C9H9NO2.2C2H6/c1-7-12-13-17(10-4)18(11-5)19(14-8-2)15-16(6)9-3;1-6(2)8-5-7(9(11)12)3-4-10-8;2*1-2/h7,9-10,12-13,18H,1,8,11,14-15H2,2-6H3;3-5H,1H2,2H3,(H,11,12);2*1-2H3/b13-12-,16-9+,17-10+;;;.
What are the key properties of ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid?
ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid has a molecular weight of 484.77 g/mol, XLogP of 9.00, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E,5Z)-4-ethylidene-N-[(E)-2-methylbut-2-enyl]-N-propylocta-5,7-dien-3-amine;2-prop-1-en-2-ylpyridine-4-carboxylic acid is sourced from PubChem (CID 145355735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).