9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide

C43H55I3N4 — CID 52934748

IUPAC9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3CCCCCCCCC[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-]
InChIInChI=1S/C43H55N4.3HI/c1-44-27-22-36(23-28-44)14-16-38-18-20-42-40(34-38)41-35-39(17-15-37-24-29-45(2)30-25-37)19-21-43(41)46(42)26-10-7-5-4-6-8-11-31-47(3)32-12-9-13-33-47;;;/h14-25,27-30,34-35H,4-13,26,31-33H2,1-3H3;3*1H/q+3;;;/p-3
InChIKeyULGUJVVZSLMGME-UHFFFAOYSA-K
MW1008.65 g/mol
LogP0.16
Rot. Bonds14

About 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide

9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide (PubChem CID 52934748) has the molecular formula C43H55I3N4 and a molecular weight of 1008.65 g/mol. Its IUPAC name is 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide.

Molecular Properties

Compound Name9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide
PubChem CID52934748
Molecular FormulaC43H55I3N4
Molecular Weight1008.65 g/mol
Exact Mass1008.16
IUPAC Name9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3CCCCCCCCC[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-]
InChIInChI=1S/C43H55N4.3HI/c1-44-27-22-36(23-28-44)14-16-38-18-20-42-40(34-38)41-35-39(17-15-37-24-29-45(2)30-25-37)19-21-43(41)46(42)26-10-7-5-4-6-8-11-31-47(3)32-12-9-13-33-47;;;/h14-25,27-30,34-35H,4-13,26,31-33H2,1-3H3;3*1H/q+3;;;/p-3
InChIKeyULGUJVVZSLMGME-UHFFFAOYSA-K
XLogP0.16
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001008.65
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide
CID 160661363
9-ethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole iodide
CID 171700207
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
CID 101105073
3-bromo-6-[(E)-2-(6-bromo-9-hexylcarbazol-3-yl)ethenyl]-9-hexylcarbazole
CID 139088492
(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide
CID 12604357
1-methyl-1-[10-(1-methylpiperidin-1-ium-1-yl)decyl]piperidin-1-ium
CID 3048054
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
6-[1-methyl-4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]hexane-1-thiol
CID 88937018
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489

Frequently Asked Questions

What is the IUPAC name of 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
The IUPAC name of 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide (CID 52934748) is 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide.
What is the SMILES notation for 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
The canonical SMILES for 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide is C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3CCCCCCCCC[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-].
What is the InChIKey of 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
The InChIKey is ULGUJVVZSLMGME-UHFFFAOYSA-K. The full InChI is InChI=1S/C43H55N4.3HI/c1-44-27-22-36(23-28-44)14-16-38-18-20-42-40(34-38)41-35-39(17-15-37-24-29-45(2)30-25-37)19-21-43(41)46(42)26-10-7-5-4-6-8-11-31-47(3)32-12-9-13-33-47;;;/h14-25,27-30,34-35H,4-13,26,31-33H2,1-3H3;3*1H/q+3;;;/p-3.
What are the key properties of 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide?
9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide has a molecular weight of 1008.65 g/mol, XLogP of 0.16, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide is sourced from PubChem (CID 52934748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).