2,3,3-trimethyl-1-propan-2-ylindol-1-ium

C14H20N+ — CID 1390106

IUPAC2,3,3-trimethyl-1-propan-2-ylindol-1-ium
SMILESCC1=[N+](C(C)C)c2ccccc2C1(C)C
InChIInChI=1S/C14H20N/c1-10(2)15-11(3)14(4,5)12-8-6-7-9-13(12)15/h6-10H,1-5H3/q+1
InChIKeyULHGIBWTCMQGRH-UHFFFAOYSA-N
MW202.32 g/mol
LogP3.49
Rot. Bonds1

About 2,3,3-trimethyl-1-propan-2-ylindol-1-ium

2,3,3-trimethyl-1-propan-2-ylindol-1-ium (PubChem CID 1390106) has the molecular formula C14H20N+ and a molecular weight of 202.32 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-propan-2-ylindol-1-ium.

Molecular Properties

Compound Name2,3,3-trimethyl-1-propan-2-ylindol-1-ium
PubChem CID1390106
Molecular FormulaC14H20N+
Molecular Weight202.32 g/mol
Exact Mass202.16
IUPAC Name2,3,3-trimethyl-1-propan-2-ylindol-1-ium
SMILESCC1=[N+](C(C)C)c2ccccc2C1(C)C
InChIInChI=1S/C14H20N/c1-10(2)15-11(3)14(4,5)12-8-6-7-9-13(12)15/h6-10H,1-5H3/q+1
InChIKeyULHGIBWTCMQGRH-UHFFFAOYSA-N
XLogP3.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-propan-2-ylindol-1-ium?
The IUPAC name of 2,3,3-trimethyl-1-propan-2-ylindol-1-ium (CID 1390106) is 2,3,3-trimethyl-1-propan-2-ylindol-1-ium.
What is the SMILES notation for 2,3,3-trimethyl-1-propan-2-ylindol-1-ium?
The canonical SMILES for 2,3,3-trimethyl-1-propan-2-ylindol-1-ium is CC1=[N+](C(C)C)c2ccccc2C1(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-propan-2-ylindol-1-ium?
The InChIKey is ULHGIBWTCMQGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N/c1-10(2)15-11(3)14(4,5)12-8-6-7-9-13(12)15/h6-10H,1-5H3/q+1.
What are the key properties of 2,3,3-trimethyl-1-propan-2-ylindol-1-ium?
2,3,3-trimethyl-1-propan-2-ylindol-1-ium has a molecular weight of 202.32 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-propan-2-ylindol-1-ium is sourced from PubChem (CID 1390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).