(3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine

C33H55N3 — CID 155111176

IUPAC(3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine
SMILESC=C/C(=C\C(=C)/C=C(/C=C\C(C)C)N/C(=C(\C)C=C)N1CCC(CCN(CCC)CCC)CC1)CC
InChIInChI=1S/C33H55N3/c1-10-20-35(21-11-2)22-17-31-18-23-36(24-19-31)33(29(9)12-3)34-32(16-15-27(6)7)26-28(8)25-30(13-4)14-5/h12-13,15-16,25-27,31,34H,3-4,8,10-11,14,17-24H2,1-2,5-7,9H3/b16-15-,30-25+,32-26+,33-29-
InChIKeyQHKHGZOELNCRAM-KXHRGVHSSA-N
MW493.82 g/mol
LogP8.39
Rot. Bonds17

About (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine

(3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine (PubChem CID 155111176) has the molecular formula C33H55N3 and a molecular weight of 493.82 g/mol. Its IUPAC name is (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine.

Molecular Properties

Compound Name(3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine
PubChem CID155111176
Molecular FormulaC33H55N3
Molecular Weight493.82 g/mol
Exact Mass493.44
IUPAC Name(3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine
SMILESC=C/C(=C\C(=C)/C=C(/C=C\C(C)C)N/C(=C(\C)C=C)N1CCC(CCN(CCC)CCC)CC1)CC
InChIInChI=1S/C33H55N3/c1-10-20-35(21-11-2)22-17-31-18-23-36(24-19-31)33(29(9)12-3)34-32(16-15-27(6)7)26-28(8)25-30(13-4)14-5/h12-13,15-16,25-27,31,34H,3-4,8,10-11,14,17-24H2,1-2,5-7,9H3/b16-15-,30-25+,32-26+,33-29-
InChIKeyQHKHGZOELNCRAM-KXHRGVHSSA-N
XLogP8.39
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine?
The IUPAC name of (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine (CID 155111176) is (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine.
What is the SMILES notation for (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine?
The canonical SMILES for (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine is C=C/C(=C\C(=C)/C=C(/C=C\C(C)C)N/C(=C(\C)C=C)N1CCC(CCN(CCC)CCC)CC1)CC.
What is the InChIKey of (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine?
The InChIKey is QHKHGZOELNCRAM-KXHRGVHSSA-N. The full InChI is InChI=1S/C33H55N3/c1-10-20-35(21-11-2)22-17-31-18-23-36(24-19-31)33(29(9)12-3)34-32(16-15-27(6)7)26-28(8)25-30(13-4)14-5/h12-13,15-16,25-27,31,34H,3-4,8,10-11,14,17-24H2,1-2,5-7,9H3/b16-15-,30-25+,32-26+,33-29-.
What are the key properties of (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine?
(3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine has a molecular weight of 493.82 g/mol, XLogP of 8.39, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8Z)-N-[(1Z)-1-[4-[2-(dipropylamino)ethyl]piperidin-1-yl]-2-methylbuta-1,3-dienyl]-9-ethyl-2-methyl-7-methylideneundeca-3,5,8,10-tetraen-5-amine is sourced from PubChem (CID 155111176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).