[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride

C24H27ClINO2 — CID 3088917

IUPAC[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride
SMILESCN(C)CCCC(COC(=O)c1ccc(I)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H26INO2.ClH/c1-26(2)16-6-9-20(17-28-24(27)19-12-14-21(25)15-13-19)23-11-5-8-18-7-3-4-10-22(18)23;/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3;1H
InChIKeyDVQBWNPXYAGTML-UHFFFAOYSA-N
MW523.84 g/mol
LogP6.15
Rot. Bonds8

About [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride

[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride (PubChem CID 3088917) has the molecular formula C24H27ClINO2 and a molecular weight of 523.84 g/mol. Its IUPAC name is [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride.

Molecular Properties

Compound Name[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride
PubChem CID3088917
Molecular FormulaC24H27ClINO2
Molecular Weight523.84 g/mol
Exact Mass523.08
IUPAC Name[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride
SMILESCN(C)CCCC(COC(=O)c1ccc(I)cc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H26INO2.ClH/c1-26(2)16-6-9-20(17-28-24(27)19-12-14-21(25)15-13-19)23-11-5-8-18-7-3-4-10-22(18)23;/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3;1H
InChIKeyDVQBWNPXYAGTML-UHFFFAOYSA-N
XLogP6.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(dimethylamino)-2-naphthalen-1-ylpentyl] hexanoate
CID 3088938
(2-naphthalen-1-yl-4-piperidin-1-ylbutyl) 4-chlorobenzoate;hydrochloride
CID 3088877
2-naphthalen-1-ylpent-4-enyl acetate
CID 68621021
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
CID 69028657
2-[3-(dimethylamino)propyl-methylamino]-1-naphthalen-1-ylethanol
CID 63700824
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride
CID 161499838
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
2-[ethyl(methyl)amino]ethyl 4-iodobenzoate
CID 170392957
5-naphthalen-1-ylheptadecan-2-one
CID 142778100

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride?
The IUPAC name of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride (CID 3088917) is [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride.
What is the SMILES notation for [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride?
The canonical SMILES for [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride is CN(C)CCCC(COC(=O)c1ccc(I)cc1)c1cccc2ccccc12.Cl.
What is the InChIKey of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride?
The InChIKey is DVQBWNPXYAGTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26INO2.ClH/c1-26(2)16-6-9-20(17-28-24(27)19-12-14-21(25)15-13-19)23-11-5-8-18-7-3-4-10-22(18)23;/h3-5,7-8,10-15,20H,6,9,16-17H2,1-2H3;1H.
What are the key properties of [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride?
[5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride has a molecular weight of 523.84 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-2-naphthalen-1-ylpentyl] 4-iodobenzoate;hydrochloride is sourced from PubChem (CID 3088917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).