tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide

C140H156I12N16 — CID 160661363

IUPACtetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/4C35H39N4.12HI/c4*1-36-19-15-28(16-20-36)7-9-30-11-13-34-32(25-30)33-26-31(10-8-29-17-21-37(2)22-18-29)12-14-35(33)38(34)27-39(3)23-5-4-6-24-39;;;;;;;;;;;;/h4*7-22,25-26H,4-6,23-24,27H2,1-3H3;12*1H/q4*+3;;;;;;;;;;;;/p-12
InChIKeyBETORXNQIMAGHS-UHFFFAOYSA-B
MW3585.75 g/mol
LogP-10.46
Rot. Bonds24

About tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide

tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide (PubChem CID 160661363) has the molecular formula C140H156I12N16 and a molecular weight of 3585.75 g/mol. Its IUPAC name is tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide.

Molecular Properties

Compound Nametetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide
PubChem CID160661363
Molecular FormulaC140H156I12N16
Molecular Weight3585.75 g/mol
Exact Mass3584.12
IUPAC Nametetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide
SMILESC[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/4C35H39N4.12HI/c4*1-36-19-15-28(16-20-36)7-9-30-11-13-34-32(25-30)33-26-31(10-8-29-17-21-37(2)22-18-29)12-14-35(33)38(34)27-39(3)23-5-4-6-24-39;;;;;;;;;;;;/h4*7-22,25-26H,4-6,23-24,27H2,1-3H3;12*1H/q4*+3;;;;;;;;;;;;/p-12
InChIKeyBETORXNQIMAGHS-UHFFFAOYSA-B
XLogP-10.46
TPSA50.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms168
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5003585.75
LogP ≤ 5-10.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

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
9-ethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole iodide
CID 171700207
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
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
(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide
CID 12604357
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
1-methyl-4-[(E)-2-[2,3,5,6-tetrabromo-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]pyridin-1-ium
CID 11506100
6,15,24-tris[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-2,11,20,28,29,30-hexazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1(28),2,4(9),5,7,10(30),11,13(18),14,16,19(29),20,22(27),23,25-pentadecaene
CID 102502607
3-[2-(1-ethoxypyridin-1-ium-4-yl)ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole
CID 174674569
9-ethyl-3-[2-[4-(2-pyridin-4-ylethenyl)phenyl]ethenyl]carbazole
CID 71403116

Frequently Asked Questions

What is the IUPAC name of tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide?
The IUPAC name of 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) is tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide.
What is the SMILES notation for tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide?
The canonical SMILES for tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide is C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.C[n+]1ccc(/C=C/c2ccc3c(c2)c2cc(/C=C/c4cc[n+](C)cc4)ccc2n3C[N+]2(C)CCCCC2)cc1.[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide?
The InChIKey is BETORXNQIMAGHS-UHFFFAOYSA-B. The full InChI is InChI=1S/4C35H39N4.12HI/c4*1-36-19-15-28(16-20-36)7-9-30-11-13-34-32(25-30)33-26-31(10-8-29-17-21-37(2)22-18-29)12-14-35(33)38(34)27-39(3)23-5-4-6-24-39;;;;;;;;;;;;/h4*7-22,25-26H,4-6,23-24,27H2,1-3H3;12*1H/q4*+3;;;;;;;;;;;;/p-12.
What are the key properties of tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide?
tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide has a molecular weight of 3585.75 g/mol, XLogP of -10.46, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(9-[(1-methylpiperidin-1-ium-1-yl)methyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole);dodecaiodide is sourced from PubChem (CID 160661363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).