1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride

C24H39ClN2O2 — CID 44531456

IUPAC1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCCCCCNCc1c(O)ccc2c(CNCCCCCC)c(O)ccc12.Cl
InChIInChI=1S/C24H38N2O2.ClH/c1-3-5-7-9-15-25-17-21-19-11-14-24(28)22(20(19)12-13-23(21)27)18-26-16-10-8-6-4-2;/h11-14,25-28H,3-10,15-18H2,1-2H3;1H
InChIKeyNZCMMJCAKGUACR-UHFFFAOYSA-N
MW423.04 g/mol
LogP6.01
Rot. Bonds14

About 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride

1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride (PubChem CID 44531456) has the molecular formula C24H39ClN2O2 and a molecular weight of 423.04 g/mol. Its IUPAC name is 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride.

Molecular Properties

Compound Name1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride
PubChem CID44531456
Molecular FormulaC24H39ClN2O2
Molecular Weight423.04 g/mol
Exact Mass422.27
IUPAC Name1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCCCCCNCc1c(O)ccc2c(CNCCCCCC)c(O)ccc12.Cl
InChIInChI=1S/C24H38N2O2.ClH/c1-3-5-7-9-15-25-17-21-19-11-14-24(28)22(20(19)12-13-23(21)27)18-26-16-10-8-6-4-2;/h11-14,25-28H,3-10,15-18H2,1-2H3;1H
InChIKeyNZCMMJCAKGUACR-UHFFFAOYSA-N
XLogP6.01
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.04
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The IUPAC name of 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride (CID 44531456) is 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride.
What is the SMILES notation for 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The canonical SMILES for 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride is CCCCCCNCc1c(O)ccc2c(CNCCCCCC)c(O)ccc12.Cl.
What is the InChIKey of 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The InChIKey is NZCMMJCAKGUACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2.ClH/c1-3-5-7-9-15-25-17-21-19-11-14-24(28)22(20(19)12-13-23(21)27)18-26-16-10-8-6-4-2;/h11-14,25-28H,3-10,15-18H2,1-2H3;1H.
What are the key properties of 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride?
1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride has a molecular weight of 423.04 g/mol, XLogP of 6.01, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(hexylamino)methyl]naphthalene-2,6-diol;hydrochloride is sourced from PubChem (CID 44531456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).