N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide

C33H37N4O+ — CID 23873199

IUPACN-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide
SMILESCCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3CCCCCC(=O)NCCN)ccc21
InChIInChI=1S/C33H36N4O/c1-2-36-31-13-8-6-11-28(31)29-24-25(16-20-32(29)36)15-18-27-19-17-26-10-5-7-12-30(26)37(27)23-9-3-4-14-33(38)35-22-21-34/h5-8,10-13,15-20,24H,2-4,9,14,21-23,34H2,1H3/p+1
InChIKeyYKGUPNARMCTTAR-UHFFFAOYSA-O
MW505.69 g/mol
LogP6.06
Rot. Bonds11

About N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide

N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide (PubChem CID 23873199) has the molecular formula C33H37N4O+ and a molecular weight of 505.69 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide
PubChem CID23873199
Molecular FormulaC33H37N4O+
Molecular Weight505.69 g/mol
Exact Mass505.30
IUPAC NameN-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide
SMILESCCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3CCCCCC(=O)NCCN)ccc21
InChIInChI=1S/C33H36N4O/c1-2-36-31-13-8-6-11-28(31)29-24-25(16-20-32(29)36)15-18-27-19-17-26-10-5-7-12-30(26)37(27)23-9-3-4-14-33(38)35-22-21-34/h5-8,10-13,15-20,24H,2-4,9,14,21-23,34H2,1H3/p+1
InChIKeyYKGUPNARMCTTAR-UHFFFAOYSA-O
XLogP6.06
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
The IUPAC name of N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide (CID 23873199) is N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide.
What is the SMILES notation for N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
The canonical SMILES for N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide is CCn1c2ccccc2c2cc(/C=C/c3ccc4ccccc4[n+]3CCCCCC(=O)NCCN)ccc21.
What is the InChIKey of N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
The InChIKey is YKGUPNARMCTTAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36N4O/c1-2-36-31-13-8-6-11-28(31)29-24-25(16-20-32(29)36)15-18-27-19-17-26-10-5-7-12-30(26)37(27)23-9-3-4-14-33(38)35-22-21-34/h5-8,10-13,15-20,24H,2-4,9,14,21-23,34H2,1H3/p+1.
What are the key properties of N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide has a molecular weight of 505.69 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]hexanamide is sourced from PubChem (CID 23873199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).