1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole

C40H48N3+ — CID 52948379

IUPAC1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
SMILESCCCCCn1cc(C(=C2C=[N+](CCCCC)c3ccccc32)c2cn(CCCCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C40H48N3/c1-4-7-16-25-41-28-34(31-19-10-13-22-37(31)41)40(35-29-42(26-17-8-5-2)38-23-14-11-20-32(35)38)36-30-43(27-18-9-6-3)39-24-15-12-21-33(36)39/h10-15,19-24,28-30H,4-9,16-18,25-27H2,1-3H3/q+1
InChIKeyUHRDEZOCTPUHQS-UHFFFAOYSA-N
MW570.85 g/mol
LogP10.85
Rot. Bonds14

About 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole

1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole (PubChem CID 52948379) has the molecular formula C40H48N3+ and a molecular weight of 570.85 g/mol. Its IUPAC name is 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole.

Molecular Properties

Compound Name1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
PubChem CID52948379
Molecular FormulaC40H48N3+
Molecular Weight570.85 g/mol
Exact Mass570.38
IUPAC Name1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
SMILESCCCCCn1cc(C(=C2C=[N+](CCCCC)c3ccccc32)c2cn(CCCCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C40H48N3/c1-4-7-16-25-41-28-34(31-19-10-13-22-37(31)41)40(35-29-42(26-17-8-5-2)38-23-14-11-20-32(35)38)36-30-43(27-18-9-6-3)39-24-15-12-21-33(36)39/h10-15,19-24,28-30H,4-9,16-18,25-27H2,1-3H3/q+1
InChIKeyUHRDEZOCTPUHQS-UHFFFAOYSA-N
XLogP10.85
TPSA12.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.85
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole?
The IUPAC name of 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole (CID 52948379) is 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole.
What is the SMILES notation for 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole?
The canonical SMILES for 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole is CCCCCn1cc(C(=C2C=[N+](CCCCC)c3ccccc32)c2cn(CCCCC)c3ccccc23)c2ccccc21.
What is the InChIKey of 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole?
The InChIKey is UHRDEZOCTPUHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N3/c1-4-7-16-25-41-28-34(31-19-10-13-22-37(31)41)40(35-29-42(26-17-8-5-2)38-23-14-11-20-32(35)38)36-30-43(27-18-9-6-3)39-24-15-12-21-33(36)39/h10-15,19-24,28-30H,4-9,16-18,25-27H2,1-3H3/q+1.
What are the key properties of 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole?
1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole has a molecular weight of 570.85 g/mol, XLogP of 10.85, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole is sourced from PubChem (CID 52948379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).