1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

C38H45N6S+ — CID 158655073

IUPAC1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
SMILESCCCCN1C(=CC=C2CCCC(C=CC3=[N+](C)C=CC3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C38H45N6S/c1-7-8-26-43-32-20-13-12-19-31(32)38(4,5)34(43)24-22-29-16-14-15-28(21-23-33-37(2,3)25-27-42(33)6)35(29)45-36-39-40-41-44(36)30-17-10-9-11-18-30/h9-13,17-25,27H,7-8,14-16,26H2,1-6H3/q+1
InChIKeyLCTNQHHNBKLVGA-UHFFFAOYSA-N
MW617.89 g/mol
LogP8.79
Rot. Bonds9

About 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole

1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 158655073) has the molecular formula C38H45N6S+ and a molecular weight of 617.89 g/mol. Its IUPAC name is 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

Molecular Properties

Compound Name1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
PubChem CID158655073
Molecular FormulaC38H45N6S+
Molecular Weight617.89 g/mol
Exact Mass617.34
IUPAC Name1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
SMILESCCCCN1C(=CC=C2CCCC(C=CC3=[N+](C)C=CC3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C38H45N6S/c1-7-8-26-43-32-20-13-12-19-31(32)38(4,5)34(43)24-22-29-16-14-15-28(21-23-33-37(2,3)25-27-42(33)6)35(29)45-36-39-40-41-44(36)30-17-10-9-11-18-30/h9-13,17-25,27H,7-8,14-16,26H2,1-6H3/q+1
InChIKeyLCTNQHHNBKLVGA-UHFFFAOYSA-N
XLogP8.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.89
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1,3,3-trimethyl-2-[(2Z)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
CID 123134819
(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;tetraphenylboranuide;(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
CID 159899848
(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole
CID 58332491
1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
CID 123703056
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
CID 123788487
1,3,3-trimethyl-2-[2-[2-(1-methyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole
CID 76618042
(2E)-3,3-dimethyl-2-[(2E)-2-[2-phenylsulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-propylindole
CID 58709316
4-[(2E)-5-bromo-2-[(2E)-2-[3-[(E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58332556
(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-7-sulfo-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(1-phenyltetrazol-5-yl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 167208037
(2E)-2-[(2E)-2-[3-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole perchlorate
CID 171129871
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 89078755

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
The IUPAC name of 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 158655073) is 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole.
What is the SMILES notation for 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
The canonical SMILES for 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is CCCCN1C(=CC=C2CCCC(C=CC3=[N+](C)C=CC3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
The InChIKey is LCTNQHHNBKLVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N6S/c1-7-8-26-43-32-20-13-12-19-31(32)38(4,5)34(43)24-22-29-16-14-15-28(21-23-33-37(2,3)25-27-42(33)6)35(29)45-36-39-40-41-44(36)30-17-10-9-11-18-30/h9-13,17-25,27H,7-8,14-16,26H2,1-6H3/q+1.
What are the key properties of 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole?
1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 617.89 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3-dimethyl-2-[2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[2-(1,3,3-trimethylpyrrol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 158655073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).