4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol

C25H29N2O+ — CID 142495721

IUPAC4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol
SMILESCCN(CC)c1ccc(C2=[N+](CCCCO)c3cccc4cccc2c34)cc1
InChIInChI=1S/C25H29N2O/c1-3-26(4-2)21-15-13-20(14-16-21)25-22-11-7-9-19-10-8-12-23(24(19)22)27(25)17-5-6-18-28/h7-16,28H,3-6,17-18H2,1-2H3/q+1
InChIKeyRXNCAIDHPALJSD-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.95
Rot. Bonds8

About 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol

4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol (PubChem CID 142495721) has the molecular formula C25H29N2O+ and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol
PubChem CID142495721
Molecular FormulaC25H29N2O+
Molecular Weight373.52 g/mol
Exact Mass373.23
IUPAC Name4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol
SMILESCCN(CC)c1ccc(C2=[N+](CCCCO)c3cccc4cccc2c34)cc1
InChIInChI=1S/C25H29N2O/c1-3-26(4-2)21-15-13-20(14-16-21)25-22-11-7-9-19-10-8-12-23(24(19)22)27(25)17-5-6-18-28/h7-16,28H,3-6,17-18H2,1-2H3/q+1
InChIKeyRXNCAIDHPALJSD-UHFFFAOYSA-N
XLogP4.95
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-(1-phenylbenzo[cd]indol-1-ium-2-yl)anilino]ethanol
CID 21351271
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CID 58160752
1-decyl-2-methylbenzo[cd]indol-1-ium
CID 176858093
1-decyl-2-methylbenzo[cd]indol-1-ium perchlorate
CID 176858092
8-[4-(diethylamino)phenyl]octan-1-ol
CID 163869246
N,N-diethyl-4-(1-ethyl-6-morpholin-4-ylsulfonylbenzo[cd]indol-1-ium-2-yl)aniline
CID 58705035
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
N,N-diethylpyren-2-amine
CID 122393290
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
1-N,1-N,8-N,8-N-tetraethylnaphthalene-1,8-diamine
CID 12673049
N,N-diethyl-4-(4-naphthalen-1-yl-5-phenyl-1,3-oxazol-2-yl)aniline
CID 139802778
6-(N-ethyl-4-fluoroanilino)hexan-1-ol
CID 103738482

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol?
The IUPAC name of 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol (CID 142495721) is 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol.
What is the SMILES notation for 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol?
The canonical SMILES for 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol is CCN(CC)c1ccc(C2=[N+](CCCCO)c3cccc4cccc2c34)cc1.
What is the InChIKey of 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol?
The InChIKey is RXNCAIDHPALJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2O/c1-3-26(4-2)21-15-13-20(14-16-21)25-22-11-7-9-19-10-8-12-23(24(19)22)27(25)17-5-6-18-28/h7-16,28H,3-6,17-18H2,1-2H3/q+1.
What are the key properties of 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol?
4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol has a molecular weight of 373.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(diethylamino)phenyl]benzo[cd]indol-1-ium-1-yl]butan-1-ol is sourced from PubChem (CID 142495721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).