(3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol

C17H23ClN2O — CID 89120033

IUPAC(3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol
SMILESC=C/C=C(\C=C/C)C(=C)C(O)NC(/C=C\C(=C)Cl)=C(\C)N
InChIInChI=1S/C17H23ClN2O/c1-6-8-15(9-7-2)13(4)17(21)20-16(14(5)19)11-10-12(3)18/h6-11,17,20-21H,1,3-4,19H2,2,5H3/b9-7-,11-10-,15-8+,16-14+
InChIKeyPVCBYCCCIGMTOY-YYGIBOJOSA-N
MW306.84 g/mol
LogP3.64
Rot. Bonds8

About (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol

(3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol (PubChem CID 89120033) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol
PubChem CID89120033
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name(3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol
SMILESC=C/C=C(\C=C/C)C(=C)C(O)NC(/C=C\C(=C)Cl)=C(\C)N
InChIInChI=1S/C17H23ClN2O/c1-6-8-15(9-7-2)13(4)17(21)20-16(14(5)19)11-10-12(3)18/h6-11,17,20-21H,1,3-4,19H2,2,5H3/b9-7-,11-10-,15-8+,16-14+
InChIKeyPVCBYCCCIGMTOY-YYGIBOJOSA-N
XLogP3.64
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol?
The IUPAC name of (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol (CID 89120033) is (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol.
What is the SMILES notation for (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol?
The canonical SMILES for (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol is C=C/C=C(\C=C/C)C(=C)C(O)NC(/C=C\C(=C)Cl)=C(\C)N.
What is the InChIKey of (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol?
The InChIKey is PVCBYCCCIGMTOY-YYGIBOJOSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-6-8-15(9-7-2)13(4)17(21)20-16(14(5)19)11-10-12(3)18/h6-11,17,20-21H,1,3-4,19H2,2,5H3/b9-7-,11-10-,15-8+,16-14+.
What are the key properties of (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol?
(3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol has a molecular weight of 306.84 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[(2E,4Z)-2-amino-6-chlorohepta-2,4,6-trien-3-yl]amino]-2-methylidene-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-ol is sourced from PubChem (CID 89120033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).