N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride

C24H32ClN5 — CID 71720067

IUPACN-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride
SMILESCl.c1cc2nc(c1)CNCCN(CCNCc1cccc3ccccc13)CCNC2
InChIInChI=1S/C24H31N5.ClH/c1-2-10-24-20(5-1)6-3-7-21(24)17-25-11-14-29-15-12-26-18-22-8-4-9-23(28-22)19-27-13-16-29;/h1-10,25-27H,11-19H2;1H
InChIKeyKIEVZPKSNVELNZ-UHFFFAOYSA-N
MW426.01 g/mol
LogP2.94
Rot. Bonds5

About N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride

N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride (PubChem CID 71720067) has the molecular formula C24H32ClN5 and a molecular weight of 426.01 g/mol. Its IUPAC name is N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride
PubChem CID71720067
Molecular FormulaC24H32ClN5
Molecular Weight426.01 g/mol
Exact Mass425.23
IUPAC NameN-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride
SMILESCl.c1cc2nc(c1)CNCCN(CCNCc1cccc3ccccc13)CCNC2
InChIInChI=1S/C24H31N5.ClH/c1-2-10-24-20(5-1)6-3-7-21(24)17-25-11-14-29-15-12-26-18-22-8-4-9-23(28-22)19-27-13-16-29;/h1-10,25-27H,11-19H2;1H
InChIKeyKIEVZPKSNVELNZ-UHFFFAOYSA-N
XLogP2.94
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.01
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride?
The IUPAC name of N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride (CID 71720067) is N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride.
What is the SMILES notation for N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride?
The canonical SMILES for N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride is Cl.c1cc2nc(c1)CNCCN(CCNCc1cccc3ccccc13)CCNC2.
What is the InChIKey of N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride?
The InChIKey is KIEVZPKSNVELNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5.ClH/c1-2-10-24-20(5-1)6-3-7-21(24)17-25-11-14-29-15-12-26-18-22-8-4-9-23(28-22)19-27-13-16-29;/h1-10,25-27H,11-19H2;1H.
What are the key properties of N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride?
N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride has a molecular weight of 426.01 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine;hydrochloride is sourced from PubChem (CID 71720067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).