1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol

C18H27ClN2O — CID 89073708

IUPAC1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol
SMILESC/C=C\C(Cl)=C/C=C/C1(O)CCN(/C(C)=C/C=C(\C)N)CC1
InChIInChI=1S/C18H27ClN2O/c1-4-6-17(19)7-5-10-18(22)11-13-21(14-12-18)16(3)9-8-15(2)20/h4-10,22H,11-14,20H2,1-3H3/b6-4-,10-5+,15-8+,16-9+,17-7+
InChIKeyQCPWQRYHRPDEBK-PJODVINHSA-N
MW322.88 g/mol
LogP3.83
Rot. Bonds5

About 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol

1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol (PubChem CID 89073708) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol
PubChem CID89073708
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol
SMILESC/C=C\C(Cl)=C/C=C/C1(O)CCN(/C(C)=C/C=C(\C)N)CC1
InChIInChI=1S/C18H27ClN2O/c1-4-6-17(19)7-5-10-18(22)11-13-21(14-12-18)16(3)9-8-15(2)20/h4-10,22H,11-14,20H2,1-3H3/b6-4-,10-5+,15-8+,16-9+,17-7+
InChIKeyQCPWQRYHRPDEBK-PJODVINHSA-N
XLogP3.83
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol?
The IUPAC name of 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol (CID 89073708) is 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol?
The canonical SMILES for 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol is C/C=C\C(Cl)=C/C=C/C1(O)CCN(/C(C)=C/C=C(\C)N)CC1.
What is the InChIKey of 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol?
The InChIKey is QCPWQRYHRPDEBK-PJODVINHSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-4-6-17(19)7-5-10-18(22)11-13-21(14-12-18)16(3)9-8-15(2)20/h4-10,22H,11-14,20H2,1-3H3/b6-4-,10-5+,15-8+,16-9+,17-7+.
What are the key properties of 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol?
1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol has a molecular weight of 322.88 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]-4-[(1E,3E,5Z)-4-chlorohepta-1,3,5-trienyl]piperidin-4-ol is sourced from PubChem (CID 89073708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).