1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine

C40H62N4 — CID 170019660

IUPAC1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine
SMILESC=C1C=CC(C(=C/C(C)=C2CCC2)/N=C(\C=C/C(=C\C)N2CCC(N(CC)CC)CC2)C(C)CC)=CN1/C=C(/C)C(C)CC
InChIInChI=1S/C40H62N4/c1-11-30(6)33(9)28-44-29-36(20-19-34(44)10)40(27-32(8)35-17-16-18-35)41-39(31(7)12-2)22-21-37(13-3)43-25-23-38(24-26-43)42(14-4)15-5/h13,19-22,27-31,38H,10-12,14-18,23-26H2,1-9H3/b22-21-,33-28-,37-13+,40-27-,41-39+
InChIKeyWYTFDBLOJXRRQO-UAWXVPNNSA-N
MW598.96 g/mol
LogP10.34
Rot. Bonds14

About 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine

1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine (PubChem CID 170019660) has the molecular formula C40H62N4 and a molecular weight of 598.96 g/mol. Its IUPAC name is 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine
PubChem CID170019660
Molecular FormulaC40H62N4
Molecular Weight598.96 g/mol
Exact Mass598.50
IUPAC Name1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine
SMILESC=C1C=CC(C(=C/C(C)=C2CCC2)/N=C(\C=C/C(=C\C)N2CCC(N(CC)CC)CC2)C(C)CC)=CN1/C=C(/C)C(C)CC
InChIInChI=1S/C40H62N4/c1-11-30(6)33(9)28-44-29-36(20-19-34(44)10)40(27-32(8)35-17-16-18-35)41-39(31(7)12-2)22-21-37(13-3)43-25-23-38(24-26-43)42(14-4)15-5/h13,19-22,27-31,38H,10-12,14-18,23-26H2,1-9H3/b22-21-,33-28-,37-13+,40-27-,41-39+
InChIKeyWYTFDBLOJXRRQO-UAWXVPNNSA-N
XLogP10.34
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
The IUPAC name of 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine (CID 170019660) is 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine.
What is the SMILES notation for 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
The canonical SMILES for 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine is C=C1C=CC(C(=C/C(C)=C2CCC2)/N=C(\C=C/C(=C\C)N2CCC(N(CC)CC)CC2)C(C)CC)=CN1/C=C(/C)C(C)CC.
What is the InChIKey of 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
The InChIKey is WYTFDBLOJXRRQO-UAWXVPNNSA-N. The full InChI is InChI=1S/C40H62N4/c1-11-30(6)33(9)28-44-29-36(20-19-34(44)10)40(27-32(8)35-17-16-18-35)41-39(31(7)12-2)22-21-37(13-3)43-25-23-38(24-26-43)42(14-4)15-5/h13,19-22,27-31,38H,10-12,14-18,23-26H2,1-9H3/b22-21-,33-28-,37-13+,40-27-,41-39+.
What are the key properties of 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine has a molecular weight of 598.96 g/mol, XLogP of 10.34, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-6-[(Z)-3-cyclobutylidene-1-[1-[(Z)-2,3-dimethylpent-1-enyl]-6-methylidene-3-pyridinyl]but-1-enyl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine is sourced from PubChem (CID 170019660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).