ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium

C23H32N2+2 — CID 90903727

IUPACethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium
SMILESCC.CC.C[N+]1=C(CC2=[N+](C)c3ccccc3C2)Cc2ccccc21
InChIInChI=1S/C19H20N2.2C2H6/c1-20-16(11-14-7-3-5-9-18(14)20)13-17-12-15-8-4-6-10-19(15)21(17)2;2*1-2/h3-10H,11-13H2,1-2H3;2*1-2H3/q+2;;
InChIKeyBYDWRLGGJYQDTA-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.37
Rot. Bonds2

About ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium

ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium (PubChem CID 90903727) has the molecular formula C23H32N2+2 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium.

Molecular Properties

Compound Nameethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium
PubChem CID90903727
Molecular FormulaC23H32N2+2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC Nameethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium
SMILESCC.CC.C[N+]1=C(CC2=[N+](C)c3ccccc3C2)Cc2ccccc21
InChIInChI=1S/C19H20N2.2C2H6/c1-20-16(11-14-7-3-5-9-18(14)20)13-17-12-15-8-4-6-10-19(15)21(17)2;2*1-2/h3-10H,11-13H2,1-2H3;2*1-2H3/q+2;;
InChIKeyBYDWRLGGJYQDTA-UHFFFAOYSA-N
XLogP5.37
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.37
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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Related Compounds

2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine;ethane
CID 90879693
2,7-dimethyl-10-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-9H-acridine
CID 18721022
ethane;(E)-1-methyl-N-[(Z)-[1-[[4-[[2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium-1-yl]methyl]phenyl]methyl]-3H-indol-2-ylidene]amino]-3H-indol-2-imine
CID 90988025
1-ethyl-2-methyl-3H-indol-1-ium;tritiomethane
CID 91512282
bicyclo[8.1.0]undeca-1,3,5,7,9-pentaene
CID 91124939
7H-indolo[1,2-a]quinolin-12-ium
CID 59532580
2,30-diazonianonacyclo[15.13.1.11,11.02,10.03,8.021,31.022,30.024,29.015,32]dotriaconta-2(10),3,5,7,11,13,15(32),17(31),18,20,22(30),24,26,28-tetradecaene;ethane
CID 163924188
9,10-dihydroanthracene;methanamine
CID 123513741
bicyclo[4.1.0]hepta-1,3,5-triene;toluene
CID 173262949
ethane;2-methylidene-1,3-dihydroindene
CID 90790754
10-propyl-9H-acridine
CID 71122947
benzene;ethane;2-phenyl-3H-indole
CID 91573421

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium?
The IUPAC name of ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium (CID 90903727) is ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium.
What is the SMILES notation for ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium?
The canonical SMILES for ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium is CC.CC.C[N+]1=C(CC2=[N+](C)c3ccccc3C2)Cc2ccccc21.
What is the InChIKey of ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium?
The InChIKey is BYDWRLGGJYQDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2.2C2H6/c1-20-16(11-14-7-3-5-9-18(14)20)13-17-12-15-8-4-6-10-19(15)21(17)2;2*1-2/h3-10H,11-13H2,1-2H3;2*1-2H3/q+2;;.
What are the key properties of ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium?
ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium has a molecular weight of 336.52 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[(1-methyl-3H-indol-1-ium-2-yl)methyl]-3H-indol-1-ium is sourced from PubChem (CID 90903727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).