[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium

C42H31N2O3+ — CID 166491657

IUPAC[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(ccc3c(-c4ccccc4C(=O)O)c4ccc5c/c(=[N+](/C)c6ccccc6)ccc5c4oc32)c1
InChIInChI=1S/C42H30N2O3/c1-43(29-11-5-3-6-12-29)31-19-23-33-27(25-31)17-21-37-39(35-15-9-10-16-36(35)42(45)46)38-22-18-28-26-32(44(2)30-13-7-4-8-14-30)20-24-34(28)41(38)47-40(33)37/h3-26H,1-2H3/p+1
InChIKeyGIMYXMHALKFWGS-UHFFFAOYSA-O
MW611.72 g/mol
LogP9.76
Rot. Bonds5

About [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium

[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium (PubChem CID 166491657) has the molecular formula C42H31N2O3+ and a molecular weight of 611.72 g/mol. Its IUPAC name is [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium.

Molecular Properties

Compound Name[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium
PubChem CID166491657
Molecular FormulaC42H31N2O3+
Molecular Weight611.72 g/mol
Exact Mass611.23
IUPAC Name[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium
SMILESCN(c1ccccc1)c1ccc2c(ccc3c(-c4ccccc4C(=O)O)c4ccc5c/c(=[N+](/C)c6ccccc6)ccc5c4oc32)c1
InChIInChI=1S/C42H30N2O3/c1-43(29-11-5-3-6-12-29)31-19-23-33-27(25-31)17-21-37-39(35-15-9-10-16-36(35)42(45)46)38-22-18-28-26-32(44(2)30-13-7-4-8-14-30)20-24-34(28)41(38)47-40(33)37/h3-26H,1-2H3/p+1
InChIKeyGIMYXMHALKFWGS-UHFFFAOYSA-O
XLogP9.76
TPSA56.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 59.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(4-arsono-N-methylanilino)-9-(2-carboxyphenyl)xanthen-3-ylidene]-(4-arsonophenyl)-methylazanium
CID 59467539
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid
CID 14944479
[9-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
CID 58729563
[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium
CID 11496779
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
(2,5-dioxopyrrolidin-1-yl) acetate;2-(7-hydroxy-19-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl)benzoic acid
CID 172641384
[19-[(2-boronophenyl)methoxy]-13-(2-carboxyphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-[(2-boronophenyl)methyl]azanium
CID 144501825
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid
CID 163322598
2-methyl-4-(N-methylanilino)benzoic acid
CID 62136290
methyl 2-(7-amino-21-imino-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,19-decaen-13-yl)benzoate
CID 71487554

Frequently Asked Questions

What is the IUPAC name of [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium?
The IUPAC name of [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium (CID 166491657) is [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium.
What is the SMILES notation for [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium?
The canonical SMILES for [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium is CN(c1ccccc1)c1ccc2c(ccc3c(-c4ccccc4C(=O)O)c4ccc5c/c(=[N+](/C)c6ccccc6)ccc5c4oc32)c1.
What is the InChIKey of [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium?
The InChIKey is GIMYXMHALKFWGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H30N2O3/c1-43(29-11-5-3-6-12-29)31-19-23-33-27(25-31)17-21-37-39(35-15-9-10-16-36(35)42(45)46)38-22-18-28-26-32(44(2)30-13-7-4-8-14-30)20-24-34(28)41(38)47-40(33)37/h3-26H,1-2H3/p+1.
What are the key properties of [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium?
[13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium has a molecular weight of 611.72 g/mol, XLogP of 9.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(2-carboxyphenyl)-19-(N-methylanilino)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17(22),18,20-decaen-7-ylidene]-methyl-phenylazanium is sourced from PubChem (CID 166491657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).