N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride

C25H39ClN2O — CID 13985

IUPACN,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(/c1ccc(OCCCCCC)c2ccccc12)N(CCCC)CCCC
InChIInChI=1S/C25H38N2O.ClH/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3;/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3;1H/b26-25-;
InChIKeyPBYJDHRFPFHVKZ-OQKDUQJOSA-N
MW419.05 g/mol
LogP7.45
Rot. Bonds13

About N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride

N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride (PubChem CID 13985) has the molecular formula C25H39ClN2O and a molecular weight of 419.05 g/mol. Its IUPAC name is N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride
PubChem CID13985
Molecular FormulaC25H39ClN2O
Molecular Weight419.05 g/mol
Exact Mass418.28
IUPAC NameN,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(/c1ccc(OCCCCCC)c2ccccc12)N(CCCC)CCCC
InChIInChI=1S/C25H38N2O.ClH/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3;/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3;1H/b26-25-;
InChIKeyPBYJDHRFPFHVKZ-OQKDUQJOSA-N
XLogP7.45
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.05
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride?
The IUPAC name of N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride (CID 13985) is N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride.
What is the SMILES notation for N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride?
The canonical SMILES for N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride is Cl.[H]/N=C(/c1ccc(OCCCCCC)c2ccccc12)N(CCCC)CCCC.
What is the InChIKey of N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride?
The InChIKey is PBYJDHRFPFHVKZ-OQKDUQJOSA-N. The full InChI is InChI=1S/C25H38N2O.ClH/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3;/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3;1H/b26-25-;.
What are the key properties of N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride?
N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride has a molecular weight of 419.05 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-hexoxynaphthalene-1-carboximidamide;hydrochloride is sourced from PubChem (CID 13985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).