1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium

C27H45IN+ — CID 71344270

IUPAC1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
SMILESCC1=[N+](CCCCCCCCCCCCCCCCI)c2ccccc2C1(C)C
InChIInChI=1S/C27H45IN/c1-24-27(2,3)25-20-16-17-21-26(25)29(24)23-19-15-13-11-9-7-5-4-6-8-10-12-14-18-22-28/h16-17,20-21H,4-15,18-19,22-23H2,1-3H3/q+1
InChIKeyIOAOAWVDAFYZJI-UHFFFAOYSA-N
MW510.57 g/mol
LogP8.98
Rot. Bonds16

About 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium

1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium (PubChem CID 71344270) has the molecular formula C27H45IN+ and a molecular weight of 510.57 g/mol. Its IUPAC name is 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium.

Molecular Properties

Compound Name1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
PubChem CID71344270
Molecular FormulaC27H45IN+
Molecular Weight510.57 g/mol
Exact Mass510.26
IUPAC Name1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium
SMILESCC1=[N+](CCCCCCCCCCCCCCCCI)c2ccccc2C1(C)C
InChIInChI=1S/C27H45IN/c1-24-27(2,3)25-20-16-17-21-26(25)29(24)23-19-15-13-11-9-7-5-4-6-8-10-12-14-18-22-28/h16-17,20-21H,4-15,18-19,22-23H2,1-3H3/q+1
InChIKeyIOAOAWVDAFYZJI-UHFFFAOYSA-N
XLogP8.98
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethyl-1-octadecylindol-1-ium iodide
CID 10875210
5-(2,3,3-trimethylindol-1-ium-1-yl)pentan-1-ol
CID 20650907
2,3,3-trimethyl-1-octylindol-1-ium iodide
CID 71331419
1-butyl-2,3,3-trimethylindol-1-ium bromide
CID 71698932
3-(2,3,3-trimethylindol-1-ium-1-yl)propan-1-amine bromide
CID 10424688
6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoic acid iodide
CID 68533817
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
ethyl 6-(2,3,3-trimethylindol-1-ium-1-yl)hexanoate
CID 59310591
ethyl 5-(2,3,3-trimethylindol-1-ium-1-yl)pentanoate bromide
CID 12039338
4-[3-(2,3,3-trimethylindol-1-ium-1-yl)propoxy]phenol
CID 126720628
N-phenyl-4-(2,3,3-trimethylindol-1-ium-1-yl)butanamide
CID 11188805
sulfur trioxide;2-(2,3,3-trimethylindol-1-ium-1-yl)ethylphosphonic acid
CID 158692995

Frequently Asked Questions

What is the IUPAC name of 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium?
The IUPAC name of 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium (CID 71344270) is 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium.
What is the SMILES notation for 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium?
The canonical SMILES for 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium is CC1=[N+](CCCCCCCCCCCCCCCCI)c2ccccc2C1(C)C.
What is the InChIKey of 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium?
The InChIKey is IOAOAWVDAFYZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45IN/c1-24-27(2,3)25-20-16-17-21-26(25)29(24)23-19-15-13-11-9-7-5-4-6-8-10-12-14-18-22-28/h16-17,20-21H,4-15,18-19,22-23H2,1-3H3/q+1.
What are the key properties of 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium?
1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium has a molecular weight of 510.57 g/mol, XLogP of 8.98, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-iodohexadecyl)-2,3,3-trimethylindol-1-ium is sourced from PubChem (CID 71344270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).