N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide

C28H36N3O+ — CID 23816615

IUPACN-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide
SMILESCc1cc(C)c(/C=C/c2ccc3ccccc3[n+]2CCCCCC(=O)NCCN)c(C)c1
InChIInChI=1S/C28H35N3O/c1-21-19-22(2)26(23(3)20-21)15-14-25-13-12-24-9-6-7-10-27(24)31(25)18-8-4-5-11-28(32)30-17-16-29/h6-7,9-10,12-15,19-20H,4-5,8,11,16-18,29H2,1-3H3/p+1/b15-14+
InChIKeyDERWCAYCJCPAKA-CCEZHUSRSA-O
MW430.62 g/mol
LogP4.86
Rot. Bonds10

About N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide

N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide (PubChem CID 23816615) has the molecular formula C28H36N3O+ and a molecular weight of 430.62 g/mol. Its IUPAC name is N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide
PubChem CID23816615
Molecular FormulaC28H36N3O+
Molecular Weight430.62 g/mol
Exact Mass430.29
IUPAC NameN-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide
SMILESCc1cc(C)c(/C=C/c2ccc3ccccc3[n+]2CCCCCC(=O)NCCN)c(C)c1
InChIInChI=1S/C28H35N3O/c1-21-19-22(2)26(23(3)20-21)15-14-25-13-12-24-9-6-7-10-27(24)31(25)18-8-4-5-11-28(32)30-17-16-29/h6-7,9-10,12-15,19-20H,4-5,8,11,16-18,29H2,1-3H3/p+1/b15-14+
InChIKeyDERWCAYCJCPAKA-CCEZHUSRSA-O
XLogP4.86
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide with MolForge

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Related Compounds

N-(2-aminoethyl)-6-[2-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]quinolin-1-ium-1-yl]hexanamide
CID 23758656
2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
CID 87743068
7-amino-N-(2-naphthalen-2-ylethyl)heptanamide;hydrochloride
CID 119732863
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
CID 145074565
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
N-(2-aminoethyl)-6-[5,6-dichloro-3-methyl-2-[(E)-2-(4-methylnaphthalen-1-yl)ethenyl]benzimidazol-3-ium-1-yl]hexanamide
CID 23816576
N-(2-aminoethyl)nonanamide
CID 13028008
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-[3-[2-[2-[3-[6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)hexanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide;bis(yttrium)
CID 160766496
N-[3-(2-aminoethylamino)-3-oxopropyl]naphthalene-2-carboxamide
CID 119384874
acetic acid;N-(2-aminoethyl)octanamide
CID 161257212
N-(2-aminoethyl)-2-(2,4-dimethylphenyl)acetamide
CID 82283351
3-[2-[(E)-2-(9H-carbazol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
CID 72707502

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
The IUPAC name of N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide (CID 23816615) is N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide.
What is the SMILES notation for N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
The canonical SMILES for N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide is Cc1cc(C)c(/C=C/c2ccc3ccccc3[n+]2CCCCCC(=O)NCCN)c(C)c1.
What is the InChIKey of N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
The InChIKey is DERWCAYCJCPAKA-CCEZHUSRSA-O. The full InChI is InChI=1S/C28H35N3O/c1-21-19-22(2)26(23(3)20-21)15-14-25-13-12-24-9-6-7-10-27(24)31(25)18-8-4-5-11-28(32)30-17-16-29/h6-7,9-10,12-15,19-20H,4-5,8,11,16-18,29H2,1-3H3/p+1/b15-14+.
What are the key properties of N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide?
N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide has a molecular weight of 430.62 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide is sourced from PubChem (CID 23816615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).