[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium

C43H43N2O5S+ — CID 87738892

IUPAC[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium
SMILESCc1ccccc1Nc1ccc2c(-c3ccccc3OC34CC(C)CCC3C4(C)C)c3cc/c(=[NH+]\c4ccc(S(=O)(=O)O)cc4C)cc-3oc2c1
InChIInChI=1S/C43H42N2O5S/c1-26-14-21-40-42(4,5)43(40,25-26)50-37-13-9-7-11-32(37)41-33-18-15-29(44-35-12-8-6-10-27(35)2)23-38(33)49-39-24-30(16-19-34(39)41)45-36-20-17-31(22-28(36)3)51(46,47)48/h6-13,15-20,22-24,26,40,44H,14,21,25H2,1-5H3,(H,46,47,48)/p+1/b45-30+
InChIKeyOSAYITNQHBPOTP-RPKDBOOMSA-O
MW699.89 g/mol
LogP8.72
Rot. Bonds7

About [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium

[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium (PubChem CID 87738892) has the molecular formula C43H43N2O5S+ and a molecular weight of 699.89 g/mol. Its IUPAC name is [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium.

Molecular Properties

Compound Name[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium
PubChem CID87738892
Molecular FormulaC43H43N2O5S+
Molecular Weight699.89 g/mol
Exact Mass699.29
IUPAC Name[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium
SMILESCc1ccccc1Nc1ccc2c(-c3ccccc3OC34CC(C)CCC3C4(C)C)c3cc/c(=[NH+]\c4ccc(S(=O)(=O)O)cc4C)cc-3oc2c1
InChIInChI=1S/C43H42N2O5S/c1-26-14-21-40-42(4,5)43(40,25-26)50-37-13-9-7-11-32(37)41-33-18-15-29(44-35-12-8-6-10-27(35)2)23-38(33)49-39-24-30(16-19-34(39)41)45-36-20-17-31(22-28(36)3)51(46,47)48/h6-13,15-20,22-24,26,40,44H,14,21,25H2,1-5H3,(H,46,47,48)/p+1/b45-30+
InChIKeyOSAYITNQHBPOTP-RPKDBOOMSA-O
XLogP8.72
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium?
The IUPAC name of [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium (CID 87738892) is [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium.
What is the SMILES notation for [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium?
The canonical SMILES for [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium is Cc1ccccc1Nc1ccc2c(-c3ccccc3OC34CC(C)CCC3C4(C)C)c3cc/c(=[NH+]\c4ccc(S(=O)(=O)O)cc4C)cc-3oc2c1.
What is the InChIKey of [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium?
The InChIKey is OSAYITNQHBPOTP-RPKDBOOMSA-O. The full InChI is InChI=1S/C43H42N2O5S/c1-26-14-21-40-42(4,5)43(40,25-26)50-37-13-9-7-11-32(37)41-33-18-15-29(44-35-12-8-6-10-27(35)2)23-38(33)49-39-24-30(16-19-34(39)41)45-36-20-17-31(22-28(36)3)51(46,47)48/h6-13,15-20,22-24,26,40,44H,14,21,25H2,1-5H3,(H,46,47,48)/p+1/b45-30+.
What are the key properties of [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium?
[6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium has a molecular weight of 699.89 g/mol, XLogP of 8.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methylanilino)-9-[2-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]phenyl]xanthen-3-ylidene]-(2-methyl-4-sulfophenyl)azanium is sourced from PubChem (CID 87738892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).