(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium

C42H52F3N6O5+ — CID 176971221

IUPAC(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium
SMILESC/C=C(\N=C(C)\C(=C/CC)\C=C(/C)C1(C(F)(F)F)CC1)C1CCCCC(COc2cc(-c3c(C)cccc3C)nc(N[N+](O)(O)c3cccc(C(=O)O)c3)n2)N1
InChIInChI=1S/C42H51F3N6O5/c1-7-13-30(22-28(5)41(20-21-41)42(43,44)45)29(6)46-34(8-2)35-19-10-9-17-32(47-35)25-56-37-24-36(38-26(3)14-11-15-27(38)4)48-40(49-37)50-51(54,55)33-18-12-16-31(23-33)39(52)53/h8,11-16,18,22-24,32,35,47,54-55H,7,9-10,17,19-21,25H2,1-6H3,(H-,48,49,50,52,53)/p+1/b28-22+,30-13-,34-8-,46-29+
InChIKeySCWVGJCUWZZQEK-LVRPNLNVSA-O
MW777.91 g/mol
LogP9.84
Rot. Bonds14

About (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium

(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium (PubChem CID 176971221) has the molecular formula C42H52F3N6O5+ and a molecular weight of 777.91 g/mol. Its IUPAC name is (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium.

Molecular Properties

Compound Name(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium
PubChem CID176971221
Molecular FormulaC42H52F3N6O5+
Molecular Weight777.91 g/mol
Exact Mass777.39
IUPAC Name(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium
SMILESC/C=C(\N=C(C)\C(=C/CC)\C=C(/C)C1(C(F)(F)F)CC1)C1CCCCC(COc2cc(-c3c(C)cccc3C)nc(N[N+](O)(O)c3cccc(C(=O)O)c3)n2)N1
InChIInChI=1S/C42H51F3N6O5/c1-7-13-30(22-28(5)41(20-21-41)42(43,44)45)29(6)46-34(8-2)35-19-10-9-17-32(47-35)25-56-37-24-36(38-26(3)14-11-15-27(38)4)48-40(49-37)50-51(54,55)33-18-12-16-31(23-33)39(52)53/h8,11-16,18,22-24,32,35,47,54-55H,7,9-10,17,19-21,25H2,1-6H3,(H-,48,49,50,52,53)/p+1/b28-22+,30-13-,34-8-,46-29+
InChIKeySCWVGJCUWZZQEK-LVRPNLNVSA-O
XLogP9.84
TPSA149.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.91
LogP ≤ 59.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium?
The IUPAC name of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium (CID 176971221) is (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium.
What is the SMILES notation for (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium?
The canonical SMILES for (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium is C/C=C(\N=C(C)\C(=C/CC)\C=C(/C)C1(C(F)(F)F)CC1)C1CCCCC(COc2cc(-c3c(C)cccc3C)nc(N[N+](O)(O)c3cccc(C(=O)O)c3)n2)N1.
What is the InChIKey of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium?
The InChIKey is SCWVGJCUWZZQEK-LVRPNLNVSA-O. The full InChI is InChI=1S/C42H51F3N6O5/c1-7-13-30(22-28(5)41(20-21-41)42(43,44)45)29(6)46-34(8-2)35-19-10-9-17-32(47-35)25-56-37-24-36(38-26(3)14-11-15-27(38)4)48-40(49-37)50-51(54,55)33-18-12-16-31(23-33)39(52)53/h8,11-16,18,22-24,32,35,47,54-55H,7,9-10,17,19-21,25H2,1-6H3,(H-,48,49,50,52,53)/p+1/b28-22+,30-13-,34-8-,46-29+.
What are the key properties of (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium?
(3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium has a molecular weight of 777.91 g/mol, XLogP of 9.84, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyphenyl)-[[4-(2,6-dimethylphenyl)-6-[[7-[(Z)-1-[[(Z)-3-[(E)-2-[1-(trifluoromethyl)cyclopropyl]prop-1-enyl]hex-3-en-2-ylidene]amino]prop-1-enyl]azepan-2-yl]methoxy]pyrimidin-2-yl]amino]-dihydroxyazanium is sourced from PubChem (CID 176971221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).