[(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid

C33H47ClNO5+ — CID 153366649

IUPAC[(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid
SMILESCCCCCCO/C=C\C=C/C(=[NH2+])/C=C/c1ccc(/C(OC)=C2\C(C)CC3CC(C)CC2C3)c(Cl)c1O.O=CO
InChIInChI=1S/C32H44ClNO3.CH2O2/c1-5-6-7-9-16-37-17-10-8-11-27(34)14-12-25-13-15-28(30(33)31(25)35)32(36-4)29-23(3)20-24-18-22(2)19-26(29)21-24;2-1-3/h8,10-15,17,22-24,26,34-35H,5-7,9,16,18-21H2,1-4H3;1H,(H,2,3)/p+1/b11-8-,14-12+,17-10-,32-29-,34-27?;
InChIKeySIVRSRJMXXIOHF-QKCWLMRFSA-O
MW573.19 g/mol
LogP7.08
Rot. Bonds12

About [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid

[(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid (PubChem CID 153366649) has the molecular formula C33H47ClNO5+ and a molecular weight of 573.19 g/mol. Its IUPAC name is [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid.

Molecular Properties

Compound Name[(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid
PubChem CID153366649
Molecular FormulaC33H47ClNO5+
Molecular Weight573.19 g/mol
Exact Mass572.31
IUPAC Name[(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid
SMILESCCCCCCO/C=C\C=C/C(=[NH2+])/C=C/c1ccc(/C(OC)=C2\C(C)CC3CC(C)CC2C3)c(Cl)c1O.O=CO
InChIInChI=1S/C32H44ClNO3.CH2O2/c1-5-6-7-9-16-37-17-10-8-11-27(34)14-12-25-13-15-28(30(33)31(25)35)32(36-4)29-23(3)20-24-18-22(2)19-26(29)21-24;2-1-3/h8,10-15,17,22-24,26,34-35H,5-7,9,16,18-21H2,1-4H3;1H,(H,2,3)/p+1/b11-8-,14-12+,17-10-,32-29-,34-27?;
InChIKeySIVRSRJMXXIOHF-QKCWLMRFSA-O
XLogP7.08
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.19
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
3-(2-hexadecyl-4-hydroxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 174734976
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
methyl 3-(3-cyclopentyl-2-dodecoxyphenyl)prop-2-enoate
CID 54085245
octyl 3-(2-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 175047565
tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 130431542
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
1-prop-1-enoxydecane
CID 54116737
2-pentoxyethenol
CID 173159715
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
1-O-octyl 4-O-(2,3,5-trichlorophenyl) (E)-but-2-enedioate
CID 91734305

Frequently Asked Questions

What is the IUPAC name of [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid?
The IUPAC name of [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid (CID 153366649) is [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid.
What is the SMILES notation for [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid?
The canonical SMILES for [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid is CCCCCCO/C=C\C=C/C(=[NH2+])/C=C/c1ccc(/C(OC)=C2\C(C)CC3CC(C)CC2C3)c(Cl)c1O.O=CO.
What is the InChIKey of [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid?
The InChIKey is SIVRSRJMXXIOHF-QKCWLMRFSA-O. The full InChI is InChI=1S/C32H44ClNO3.CH2O2/c1-5-6-7-9-16-37-17-10-8-11-27(34)14-12-25-13-15-28(30(33)31(25)35)32(36-4)29-23(3)20-24-18-22(2)19-26(29)21-24;2-1-3/h8,10-15,17,22-24,26,34-35H,5-7,9,16,18-21H2,1-4H3;1H,(H,2,3)/p+1/b11-8-,14-12+,17-10-,32-29-,34-27?;.
What are the key properties of [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid?
[(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid has a molecular weight of 573.19 g/mol, XLogP of 7.08, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4Z,6Z)-1-[3-chloro-4-[(Z)-(3,7-dimethyl-2-bicyclo[3.3.1]nonanylidene)-methoxymethyl]-2-hydroxyphenyl]-7-hexoxyhepta-1,4,6-trien-3-ylidene]azanium;formic acid is sourced from PubChem (CID 153366649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).