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

C26H43ClN2O2 — CID 44531454

IUPAC1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCCCCCCNCc1c(O)ccc2c(CNCCCCCCC)c(O)ccc12.Cl
InChIInChI=1S/C26H42N2O2.ClH/c1-3-5-7-9-11-17-27-19-23-21-13-16-26(30)24(22(21)14-15-25(23)29)20-28-18-12-10-8-6-4-2;/h13-16,27-30H,3-12,17-20H2,1-2H3;1H
InChIKeyFTNOGBURNZACHW-UHFFFAOYSA-N
MW451.10 g/mol
LogP6.79
Rot. Bonds16

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

1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride (PubChem CID 44531454) has the molecular formula C26H43ClN2O2 and a molecular weight of 451.10 g/mol. Its IUPAC name is 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride.

Molecular Properties

Compound Name1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride
PubChem CID44531454
Molecular FormulaC26H43ClN2O2
Molecular Weight451.10 g/mol
Exact Mass450.30
IUPAC Name1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride
SMILESCCCCCCCNCc1c(O)ccc2c(CNCCCCCCC)c(O)ccc12.Cl
InChIInChI=1S/C26H42N2O2.ClH/c1-3-5-7-9-11-17-27-19-23-21-13-16-26(30)24(22(21)14-15-25(23)29)20-28-18-12-10-8-6-4-2;/h13-16,27-30H,3-12,17-20H2,1-2H3;1H
InChIKeyFTNOGBURNZACHW-UHFFFAOYSA-N
XLogP6.79
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.10
LogP ≤ 56.79
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[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The IUPAC name of 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride (CID 44531454) is 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride.
What is the SMILES notation for 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The canonical SMILES for 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride is CCCCCCCNCc1c(O)ccc2c(CNCCCCCCC)c(O)ccc12.Cl.
What is the InChIKey of 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride?
The InChIKey is FTNOGBURNZACHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2.ClH/c1-3-5-7-9-11-17-27-19-23-21-13-16-26(30)24(22(21)14-15-25(23)29)20-28-18-12-10-8-6-4-2;/h13-16,27-30H,3-12,17-20H2,1-2H3;1H.
What are the key properties of 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride?
1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride has a molecular weight of 451.10 g/mol, XLogP of 6.79, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(heptylamino)methyl]naphthalene-2,6-diol;hydrochloride is sourced from PubChem (CID 44531454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).