16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride

C18H16ClN3 — CID 87961341

IUPAC16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CCC2C1=CC1C=c3ccccc3=CC(N)=C12
InChIInChI=1S/C18H15N3.ClH/c19-16-10-12-5-2-1-4-11(12)8-13-9-15-14(18(13)16)6-3-7-17(15)21-20;/h1-5,7-10,13-14H,6,19H2;1H
InChIKeyZQMNPWBIGIFBBK-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.70
Rot. Bonds

About 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride

16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride (PubChem CID 87961341) has the molecular formula C18H16ClN3 and a molecular weight of 309.80 g/mol. Its IUPAC name is 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride.

Molecular Properties

Compound Name16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride
PubChem CID87961341
Molecular FormulaC18H16ClN3
Molecular Weight309.80 g/mol
Exact Mass309.10
IUPAC Name16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CCC2C1=CC1C=c3ccccc3=CC(N)=C12
InChIInChI=1S/C18H15N3.ClH/c19-16-10-12-5-2-1-4-11(12)8-13-9-15-14(18(13)16)6-3-7-17(15)21-20;/h1-5,7-10,13-14H,6,19H2;1H
InChIKeyZQMNPWBIGIFBBK-UHFFFAOYSA-N
XLogP1.70
TPSA62.42 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride?
The IUPAC name of 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride (CID 87961341) is 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride.
What is the SMILES notation for 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride?
The canonical SMILES for 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride is Cl.[N-]=[N+]=C1C=CCC2C1=CC1C=c3ccccc3=CC(N)=C12.
What is the InChIKey of 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride?
The InChIKey is ZQMNPWBIGIFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3.ClH/c19-16-10-12-5-2-1-4-11(12)8-13-9-15-14(18(13)16)6-3-7-17(15)21-20;/h1-5,7-10,13-14H,6,19H2;1H.
What are the key properties of 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride?
16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride has a molecular weight of 309.80 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-diazotetracyclo[9.7.0.03,8.012,17]octadeca-2,4,6,8,10,14,17-heptaen-10-amine;hydrochloride is sourced from PubChem (CID 87961341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).