1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate

C44H57N3O3S — CID 52942423

IUPAC1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate
SMILESCCCCCCn1cc(C(=C2C=[N+](CCCCCC)c3ccccc32)c2cn(CCCCCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C43H54N3.CH4O3S/c1-4-7-10-19-28-44-31-37(34-22-13-16-25-40(34)44)43(38-32-45(29-20-11-8-5-2)41-26-17-14-23-35(38)41)39-33-46(30-21-12-9-6-3)42-27-18-15-24-36(39)42;1-5(2,3)4/h13-18,22-27,31-33H,4-12,19-21,28-30H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOBIYFCADNLPFIU-UHFFFAOYSA-M
MW708.03 g/mol
LogP11.19
Rot. Bonds17

About 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate

1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate (PubChem CID 52942423) has the molecular formula C44H57N3O3S and a molecular weight of 708.03 g/mol. Its IUPAC name is 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate.

Molecular Properties

Compound Name1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate
PubChem CID52942423
Molecular FormulaC44H57N3O3S
Molecular Weight708.03 g/mol
Exact Mass707.41
IUPAC Name1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate
SMILESCCCCCCn1cc(C(=C2C=[N+](CCCCCC)c3ccccc32)c2cn(CCCCCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C43H54N3.CH4O3S/c1-4-7-10-19-28-44-31-37(34-22-13-16-25-40(34)44)43(38-32-45(29-20-11-8-5-2)41-26-17-14-23-35(38)41)39-33-46(30-21-12-9-6-3)42-27-18-15-24-36(39)42;1-5(2,3)4/h13-18,22-27,31-33H,4-12,19-21,28-30H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyOBIYFCADNLPFIU-UHFFFAOYSA-M
XLogP11.19
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.03
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate?
The IUPAC name of 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate (CID 52942423) is 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate.
What is the SMILES notation for 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate?
The canonical SMILES for 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate is CCCCCCn1cc(C(=C2C=[N+](CCCCCC)c3ccccc32)c2cn(CCCCCC)c3ccccc23)c2ccccc21.CS(=O)(=O)[O-].
What is the InChIKey of 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate?
The InChIKey is OBIYFCADNLPFIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H54N3.CH4O3S/c1-4-7-10-19-28-44-31-37(34-22-13-16-25-40(34)44)43(38-32-45(29-20-11-8-5-2)41-26-17-14-23-35(38)41)39-33-46(30-21-12-9-6-3)42-27-18-15-24-36(39)42;1-5(2,3)4/h13-18,22-27,31-33H,4-12,19-21,28-30H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate?
1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate has a molecular weight of 708.03 g/mol, XLogP of 11.19, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[(1-hexylindol-1-ium-3-ylidene)-(1-hexylindol-3-yl)methyl]indole;methanesulfonate is sourced from PubChem (CID 52942423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).