[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium

C21H28N2 — CID 163172735

IUPAC[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
SMILESC=C[C@]1(C)CC[C@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1[NH2+][CH2-]
InChIInChI=1S/C21H28N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,5,10-11,22H2,2-4H3/t15-,18-,19+,21+/m0/s1
InChIKeyWAQUSMHTZGAWJE-XJRBWHPUSA-N
MW308.47 g/mol
LogP3.87
Rot. Bonds2

About [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium

[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium (PubChem CID 163172735) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium.

Molecular Properties

Compound Name[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
PubChem CID163172735
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
SMILESC=C[C@]1(C)CC[C@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1[NH2+][CH2-]
InChIInChI=1S/C21H28N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,5,10-11,22H2,2-4H3/t15-,18-,19+,21+/m0/s1
InChIKeyWAQUSMHTZGAWJE-XJRBWHPUSA-N
XLogP3.87
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium with MolForge

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Related Compounds

N-[(2S,3R,4R,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]methanimine
CID 10063773
[(2R,3R,4S,7R)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methylazanide
CID 163172740
(2S,3S,4R,7S)-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
CID 71768290
[4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium
CID 163132944
[(1R,2R,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methanidylazanium
CID 163133966
[(1S,2R,5R,6R)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]-methylazanide
CID 163133971
N-[(1R,2S,5S,6S)-2-ethenyl-6-(1H-indol-3-yl)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanimine
CID 162884772
9-ethenyl-10-isothiocyanato-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole
CID 72786072
[(1R,4R,5R,6R,8S,19R)-4-ethenyl-19-hydroxy-4,9,9,20,20-pentamethyl-7-oxa-11-azahexacyclo[14.3.1.05,19.06,8.010,18.012,17]icosa-10(18),12,14,16-tetraen-5-yl]-methanidylazanium
CID 163163403
[(6aS,8R,9S,10R,10aS)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl]-methanidylazanium
CID 163164777
[(8R,9S,10R)-8-chloro-9-ethenyl-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indol-10-yl]-methanidylazanium
CID 163164775
[(1S,2R,3R,4aS,9aR)-3-chloro-2-ethenyl-8-formamido-2,10,10-trimethyl-9-oxo-3,4,4a,9a-tetrahydro-1H-anthracen-1-yl]-methanidylazanium
CID 163142780

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium?
The IUPAC name of [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium (CID 163172735) is [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium.
What is the SMILES notation for [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium?
The canonical SMILES for [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium is C=C[C@]1(C)CC[C@H]2[C@H](c3c[nH]c4cccc(c34)C2(C)C)[C@H]1[NH2+][CH2-].
What is the InChIKey of [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium?
The InChIKey is WAQUSMHTZGAWJE-XJRBWHPUSA-N. The full InChI is InChI=1S/C21H28N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,5,10-11,22H2,2-4H3/t15-,18-,19+,21+/m0/s1.
What are the key properties of [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium?
[(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium has a molecular weight of 308.47 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,7S)-4-ethenyl-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methanidylazanium is sourced from PubChem (CID 163172735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).