4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane

C64H53Cl2N4O12+ — CID 158292180

IUPAC4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane
SMILESC.O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3c(CNC(=O)c4ccc(CNC(=O)c5cc(Cl)c(C6=c7cc8c9c(c7Oc7c6cc6c%10c7CCCN%10CCC6)CCC[N+]=9CCC8)c(C(=O)O)c5Cl)cc4)c(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C63H48Cl2N4O12.CH4/c64-46-27-44(53(65)52(63(78)79)51(46)50-42-23-32-5-1-19-68-21-3-7-39(54(32)68)57(42)81-58-40-8-4-22-69-20-2-6-33(55(40)69)24-43(50)58)60(73)66-28-30-9-11-31(12-10-30)59(72)67-29-45-47(71)18-17-38-49(37-16-14-35(70)26-48(37)80-56(38)45)36-15-13-34(61(74)75)25-41(36)62(76)77;/h9-18,23-27H,1-8,19-22,28-29H2,(H5-,66,67,70,71,72,73,74,75,76,77,78,79);1H4/p+1
InChIKeyGLMIGXRVZKTRKJ-UHFFFAOYSA-O
MW1141.05 g/mol
LogP9.60
Rot. Bonds11

About 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane

4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane (PubChem CID 158292180) has the molecular formula C64H53Cl2N4O12+ and a molecular weight of 1141.05 g/mol. Its IUPAC name is 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane.

Molecular Properties

Compound Name4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane
PubChem CID158292180
Molecular FormulaC64H53Cl2N4O12+
Molecular Weight1141.05 g/mol
Exact Mass1139.30
IUPAC Name4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane
SMILESC.O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3c(CNC(=O)c4ccc(CNC(=O)c5cc(Cl)c(C6=c7cc8c9c(c7Oc7c6cc6c%10c7CCCN%10CCC6)CCC[N+]=9CCC8)c(C(=O)O)c5Cl)cc4)c(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C63H48Cl2N4O12.CH4/c64-46-27-44(53(65)52(63(78)79)51(46)50-42-23-32-5-1-19-68-21-3-7-39(54(32)68)57(42)81-58-40-8-4-22-69-20-2-6-33(55(40)69)24-43(50)58)60(73)66-28-30-9-11-31(12-10-30)59(72)67-29-45-47(71)18-17-38-49(37-16-14-35(70)26-48(37)80-56(38)45)36-15-13-34(61(74)75)25-41(36)62(76)77;/h9-18,23-27H,1-8,19-22,28-29H2,(H5-,66,67,70,71,72,73,74,75,76,77,78,79);1H4/p+1
InChIKeyGLMIGXRVZKTRKJ-UHFFFAOYSA-O
XLogP9.60
TPSA236.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.05
LogP ≤ 59.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane with MolForge

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Related Compounds

3-[[4-[[9-[2-carboxy-5-(dihydroxymethyl)phenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 25088551
carbon dioxide;3,6-dichloro-4-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 160819576
3-[2-[2-(6-bromohexoxy)ethoxy]ethylcarbamoyl]-2,5-dichloro-6-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 123192259
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
[9-[2-carboxy-3,6-dichloro-4-[[(2E,4E)-6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylamino]-6-oxohexa-2,4-dienyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25083972
3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 158871058
4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 71585312
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-(2-sulfanylethylcarbamoyl)benzoate
CID 177408218
[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25078204
4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716841
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
CID 157233214

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane?
The IUPAC name of 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane (CID 158292180) is 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane.
What is the SMILES notation for 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane?
The canonical SMILES for 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane is C.O=C(O)c1ccc(-c2c3ccc(=O)cc-3oc3c(CNC(=O)c4ccc(CNC(=O)c5cc(Cl)c(C6=c7cc8c9c(c7Oc7c6cc6c%10c7CCCN%10CCC6)CCC[N+]=9CCC8)c(C(=O)O)c5Cl)cc4)c(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane?
The InChIKey is GLMIGXRVZKTRKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H48Cl2N4O12.CH4/c64-46-27-44(53(65)52(63(78)79)51(46)50-42-23-32-5-1-19-68-21-3-7-39(54(32)68)57(42)81-58-40-8-4-22-69-20-2-6-33(55(40)69)24-43(50)58)60(73)66-28-30-9-11-31(12-10-30)59(72)67-29-45-47(71)18-17-38-49(37-16-14-35(70)26-48(37)80-56(38)45)36-15-13-34(61(74)75)25-41(36)62(76)77;/h9-18,23-27H,1-8,19-22,28-29H2,(H5-,66,67,70,71,72,73,74,75,76,77,78,79);1H4/p+1.
What are the key properties of 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane?
4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane has a molecular weight of 1141.05 g/mol, XLogP of 9.60, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-[[[3-carboxy-2,5-dichloro-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]methyl]benzoyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid;methane is sourced from PubChem (CID 158292180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).