trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium

C35H41N3S+2 — CID 58454893

IUPACtrimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESC[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CS)cc2)c2ccccc21
InChIInChI=1S/C35H40N3S/c1-38(2,3)23-7-21-36-22-20-28(30-8-4-5-10-33(30)36)16-12-26-15-19-35-32(24-26)31-9-6-11-34(31)37(35)29-17-13-27(25-39)14-18-29/h4-5,8,10,12-20,22,24,31,34H,6-7,9,11,21,23,25H2,1-3H3/q+1/p+1
InChIKeyLIZJLMGBEKEVGC-UHFFFAOYSA-O
MW535.80 g/mol
LogP7.61
Rot. Bonds8

About trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium

trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium (PubChem CID 58454893) has the molecular formula C35H41N3S+2 and a molecular weight of 535.80 g/mol. Its IUPAC name is trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium
PubChem CID58454893
Molecular FormulaC35H41N3S+2
Molecular Weight535.80 g/mol
Exact Mass535.30
IUPAC Nametrimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium
SMILESC[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CS)cc2)c2ccccc21
InChIInChI=1S/C35H40N3S/c1-38(2,3)23-7-21-36-22-20-28(30-8-4-5-10-33(30)36)16-12-26-15-19-35-32(24-26)31-9-6-11-34(31)37(35)29-17-13-27(25-39)14-18-29/h4-5,8,10,12-20,22,24,31,34H,6-7,9,11,21,23,25H2,1-3H3/q+1/p+1
InChIKeyLIZJLMGBEKEVGC-UHFFFAOYSA-O
XLogP7.61
TPSA7.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.80
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium?
The IUPAC name of trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium (CID 58454893) is trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium.
What is the SMILES notation for trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium?
The canonical SMILES for trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium is C[N+](C)(C)CCC[n+]1ccc(/C=C/c2ccc3c(c2)C2CCCC2N3c2ccc(CS)cc2)c2ccccc21.
What is the InChIKey of trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium?
The InChIKey is LIZJLMGBEKEVGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H40N3S/c1-38(2,3)23-7-21-36-22-20-28(30-8-4-5-10-33(30)36)16-12-26-15-19-35-32(24-26)31-9-6-11-34(31)37(35)29-17-13-27(25-39)14-18-29/h4-5,8,10,12-20,22,24,31,34H,6-7,9,11,21,23,25H2,1-3H3/q+1/p+1.
What are the key properties of trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium?
trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium has a molecular weight of 535.80 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[(E)-2-[4-[4-(sulfanylmethyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]quinolin-1-ium-1-yl]propyl]azanium is sourced from PubChem (CID 58454893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).