2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid

C38H49N2O4S+ — CID 143494424

IUPAC2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESCCCCCC[N+]1=C(/C=C/C=C2\C=C(C(C)(C)C)Oc3c2cc2c4c3CCCN4CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C38H48N2O4S/c1-7-8-9-10-22-40-32-19-18-28(45(41,42)43)25-31(32)38(5,6)33(40)17-11-14-26-24-34(37(2,3)4)44-36-29-16-13-21-39-20-12-15-27(35(29)39)23-30(26)36/h11,14,17-19,23-25H,7-10,12-13,15-16,20-22H2,1-6H3/p+1
InChIKeyCFCILNNDSKGCPZ-UHFFFAOYSA-O
MW629.89 g/mol
LogP8.55
Rot. Bonds8

About 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid

2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 143494424) has the molecular formula C38H49N2O4S+ and a molecular weight of 629.89 g/mol. Its IUPAC name is 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid
PubChem CID143494424
Molecular FormulaC38H49N2O4S+
Molecular Weight629.89 g/mol
Exact Mass629.34
IUPAC Name2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid
SMILESCCCCCC[N+]1=C(/C=C/C=C2\C=C(C(C)(C)C)Oc3c2cc2c4c3CCCN4CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C38H48N2O4S/c1-7-8-9-10-22-40-32-19-18-28(45(41,42)43)25-31(32)38(5,6)33(40)17-11-14-26-24-34(37(2,3)4)44-36-29-16-13-21-39-20-12-15-27(35(29)39)23-30(26)36/h11,14,17-19,23-25H,7-10,12-13,15-16,20-22H2,1-6H3/p+1
InChIKeyCFCILNNDSKGCPZ-UHFFFAOYSA-O
XLogP8.55
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid with MolForge

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Related Compounds

sodium 2-[3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 139031396
6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
CID 173205849
6-[2-[3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 139031398
5-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,4-dimethyl-2,3-dihydropyrrol-1-ium-3-sulfonic acid
CID 135475806
4-[2-[(1E)-5-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)penta-1,3-dienyl]-1-(5-carboxypentyl)-4,5,6,7-tetrafluoro-3-methylindol-1-ium-3-yl]butane-1-sulfonate
CID 173123572
6-[2-[3-[2-tert-butyl-9-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123745982
2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-(5-carboxypentyl)-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate
CID 10122450
6-[2-[(E,3Z)-3-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 177495766
6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123404688
2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 135474570
5-(hexylsulfamoyl)-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)benzenesulfonic acid
CID 121290211
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid?
The IUPAC name of 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 143494424) is 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid.
What is the SMILES notation for 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid?
The canonical SMILES for 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid is CCCCCC[N+]1=C(/C=C/C=C2\C=C(C(C)(C)C)Oc3c2cc2c4c3CCCN4CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid?
The InChIKey is CFCILNNDSKGCPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48N2O4S/c1-7-8-9-10-22-40-32-19-18-28(45(41,42)43)25-31(32)38(5,6)33(40)17-11-14-26-24-34(37(2,3)4)44-36-29-16-13-21-39-20-12-15-27(35(29)39)23-30(26)36/h11,14,17-19,23-25H,7-10,12-13,15-16,20-22H2,1-6H3/p+1.
What are the key properties of 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid?
2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 629.89 g/mol, XLogP of 8.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-hexyl-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 143494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).