1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine

C35H56N4 — CID 170019678

IUPAC1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine
SMILESC=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCC(N(CC)CC)CC1)C(C)CC
InChIInChI=1S/C35H56N4/c1-11-27(7)33(19-18-31(12-2)39-22-20-32(21-23-39)38(13-3)14-4)37-35(25-29(9)30-16-15-17-30)34(36-10)24-28(8)26(5)6/h12,18-19,24-25,27,32H,5,11,13-17,20-23H2,1-4,6-10H3/b19-18-,28-24+,31-12+,35-25-,36-34+,37-33+
InChIKeyCTSLTJWDRBTPCO-IUJNWJLCSA-N
MW532.86 g/mol
LogP8.72
Rot. Bonds13

About 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine

1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine (PubChem CID 170019678) has the molecular formula C35H56N4 and a molecular weight of 532.86 g/mol. Its IUPAC name is 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine
PubChem CID170019678
Molecular FormulaC35H56N4
Molecular Weight532.86 g/mol
Exact Mass532.45
IUPAC Name1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine
SMILESC=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCC(N(CC)CC)CC1)C(C)CC
InChIInChI=1S/C35H56N4/c1-11-27(7)33(19-18-31(12-2)39-22-20-32(21-23-39)38(13-3)14-4)37-35(25-29(9)30-16-15-17-30)34(36-10)24-28(8)26(5)6/h12,18-19,24-25,27,32H,5,11,13-17,20-23H2,1-4,6-10H3/b19-18-,28-24+,31-12+,35-25-,36-34+,37-33+
InChIKeyCTSLTJWDRBTPCO-IUJNWJLCSA-N
XLogP8.72
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 58.72
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-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
The IUPAC name of 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine (CID 170019678) is 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine.
What is the SMILES notation for 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
The canonical SMILES for 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine is C=C(C)/C(C)=C/C(=N\C)C(=C/C(C)=C1CCC1)/N=C(\C=C/C(=C\C)N1CCC(N(CC)CC)CC1)C(C)CC.
What is the InChIKey of 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
The InChIKey is CTSLTJWDRBTPCO-IUJNWJLCSA-N. The full InChI is InChI=1S/C35H56N4/c1-11-27(7)33(19-18-31(12-2)39-22-20-32(21-23-39)38(13-3)14-4)37-35(25-29(9)30-16-15-17-30)34(36-10)24-28(8)26(5)6/h12,18-19,24-25,27,32H,5,11,13-17,20-23H2,1-4,6-10H3/b19-18-,28-24+,31-12+,35-25-,36-34+,37-33+.
What are the key properties of 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine?
1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine has a molecular weight of 532.86 g/mol, XLogP of 8.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-7-methylnona-2,4-dien-3-yl]-N,N-diethylpiperidin-4-amine is sourced from PubChem (CID 170019678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).