(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide

C18H17BrN2 — CID 10315242

IUPAC(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide
SMILESNc1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2[C@H]2C=CC[C@@H]12.[Br-]
InChIInChI=1S/C18H17N2.BrH/c19-11-7-8-14-15(10-11)17-12-4-3-5-13(12)18(14)20-9-2-1-6-16(17)20;/h1-3,5-10,12-13,17-18H,4,19H2;1H/q+1;/p-1/t12-,13+,17+,18-;/m1./s1
InChIKeyFFUXNNOXQANEMG-FUXAOTLBSA-M
MW341.25 g/mol
LogP-0.20
Rot. Bonds

About (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide

(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide (PubChem CID 10315242) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide.

Molecular Properties

Compound Name(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide
PubChem CID10315242
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide
SMILESNc1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2[C@H]2C=CC[C@@H]12.[Br-]
InChIInChI=1S/C18H17N2.BrH/c19-11-7-8-14-15(10-11)17-12-4-3-5-13(12)18(14)20-9-2-1-6-16(17)20;/h1-3,5-10,12-13,17-18H,4,19H2;1H/q+1;/p-1/t12-,13+,17+,18-;/m1./s1
InChIKeyFFUXNNOXQANEMG-FUXAOTLBSA-M
XLogP-0.20
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide with MolForge

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Related Compounds

3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-20,26-diamine
CID 102007408
(1S,2R,9R,10S)-3,16-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426830
(1S,2S,9S,10S)-3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426832
tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-amine
CID 165356495
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4-cyclopent-2-en-1-ylbenzene-1,3-diamine
CID 15664016
(1S,8R,15R,19S)-2-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-3,5,9,11,13,17-hexaene
CID 101242079
2-cyclobutylbenzene-1,4-diamine
CID 57027381
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CID 170224279
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CID 158733233
5-methyl-5,6-dihydronaphthalen-2-amine
CID 139515733
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Frequently Asked Questions

What is the IUPAC name of (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide?
The IUPAC name of (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide (CID 10315242) is (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide.
What is the SMILES notation for (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide?
The canonical SMILES for (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide is Nc1ccc2c(c1)[C@H]1c3cccc[n+]3[C@@H]2[C@H]2C=CC[C@@H]12.[Br-].
What is the InChIKey of (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide?
The InChIKey is FFUXNNOXQANEMG-FUXAOTLBSA-M. The full InChI is InChI=1S/C18H17N2.BrH/c19-11-7-8-14-15(10-11)17-12-4-3-5-13(12)18(14)20-9-2-1-6-16(17)20;/h1-3,5-10,12-13,17-18H,4,19H2;1H/q+1;/p-1/t12-,13+,17+,18-;/m1./s1.
What are the key properties of (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide?
(1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide has a molecular weight of 341.25 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,15S,19R)-2-azoniapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9(14),10,12,16-heptaen-11-amine bromide is sourced from PubChem (CID 10315242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).