N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride

C21H24ClN — CID 20519982

IUPACN-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride
SMILESC=CCNCCCC12CC(c3ccccc31)c1ccccc12.Cl
InChIInChI=1S/C21H23N.ClH/c1-2-13-22-14-7-12-21-15-18(16-8-3-5-10-19(16)21)17-9-4-6-11-20(17)21;/h2-6,8-11,18,22H,1,7,12-15H2;1H
InChIKeyROBQLRVTCMXYAJ-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.80
Rot. Bonds6

About N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride

N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride (PubChem CID 20519982) has the molecular formula C21H24ClN and a molecular weight of 325.88 g/mol. Its IUPAC name is N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride
PubChem CID20519982
Molecular FormulaC21H24ClN
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC NameN-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride
SMILESC=CCNCCCC12CC(c3ccccc31)c1ccccc12.Cl
InChIInChI=1S/C21H23N.ClH/c1-2-13-22-14-7-12-21-15-18(16-8-3-5-10-19(16)21)17-9-4-6-11-20(17)21;/h2-6,8-11,18,22H,1,7,12-15H2;1H
InChIKeyROBQLRVTCMXYAJ-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride?
The IUPAC name of N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride (CID 20519982) is N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride?
The canonical SMILES for N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride is C=CCNCCCC12CC(c3ccccc31)c1ccccc12.Cl.
What is the InChIKey of N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride?
The InChIKey is ROBQLRVTCMXYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N.ClH/c1-2-13-22-14-7-12-21-15-18(16-8-3-5-10-19(16)21)17-9-4-6-11-20(17)21;/h2-6,8-11,18,22H,1,7,12-15H2;1H.
What are the key properties of N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride?
N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-3-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 20519982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).