1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile

C54H59N5O10S2 — CID 158049217

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile
SMILESCS(=O)(=O)O.CS(=O)(=O)[O-].N#Cc1ccccc1C(=O)O.N#Cc1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.Oc1ccc2c3c1CCCN3CCC2.[H][2H]
InChIInChI=1S/C32H30N3O.C12H15NO.C8H5NO2.2CH4O3S.H2/c33-19-22-7-1-2-10-23(22)28-26-17-20-8-3-13-34-15-5-11-24(29(20)34)31(26)36-32-25-12-6-16-35-14-4-9-21(30(25)35)18-27(28)32;14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13;9-5-6-3-1-2-4-7(6)8(10)11;2*1-5(2,3)4;/h1-2,7,10,17-18H,3-6,8-9,11-16H2;5-6,14H,1-4,7-8H2;1-4H,(H,10,11);2*1H3,(H,2,3,4);1H/q+1;;;;;/p-1/i;;;;;1+1
InChIKeyHIWXOIHPUYEUKO-PUQAOBSFSA-M
MW1003.23 g/mol
LogP6.25
Rot. Bonds2

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile (PubChem CID 158049217) has the molecular formula C54H59N5O10S2 and a molecular weight of 1003.23 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile
PubChem CID158049217
Molecular FormulaC54H59N5O10S2
Molecular Weight1003.23 g/mol
Exact Mass1002.38
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile
SMILESCS(=O)(=O)O.CS(=O)(=O)[O-].N#Cc1ccccc1C(=O)O.N#Cc1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.Oc1ccc2c3c1CCCN3CCC2.[H][2H]
InChIInChI=1S/C32H30N3O.C12H15NO.C8H5NO2.2CH4O3S.H2/c33-19-22-7-1-2-10-23(22)28-26-17-20-8-3-13-34-15-5-11-24(29(20)34)31(26)36-32-25-12-6-16-35-14-4-9-21(30(25)35)18-27(28)32;14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13;9-5-6-3-1-2-4-7(6)8(10)11;2*1-5(2,3)4;/h1-2,7,10,17-18H,3-6,8-9,11-16H2;5-6,14H,1-4,7-8H2;1-4H,(H,10,11);2*1H3,(H,2,3,4);1H/q+1;;;;;/p-1/i;;;;;1+1
InChIKeyHIWXOIHPUYEUKO-PUQAOBSFSA-M
XLogP6.25
TPSA235.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.23
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile with MolForge

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Related Compounds

methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-propan-2-ylbenzoic acid
CID 153385246
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
CID 12065189
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
N-(6-aminohexyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 159661130
[4-acetyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl] acetate
CID 143912611
5-(hexylsulfamoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 121290211
CID 123163434
CID 123163434

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile (CID 158049217) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile is CS(=O)(=O)O.CS(=O)(=O)[O-].N#Cc1ccccc1C(=O)O.N#Cc1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.Oc1ccc2c3c1CCCN3CCC2.[H][2H].
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile?
The InChIKey is HIWXOIHPUYEUKO-PUQAOBSFSA-M. The full InChI is InChI=1S/C32H30N3O.C12H15NO.C8H5NO2.2CH4O3S.H2/c33-19-22-7-1-2-10-23(22)28-26-17-20-8-3-13-34-15-5-11-24(29(20)34)31(26)36-32-25-12-6-16-35-14-4-9-21(30(25)35)18-27(28)32;14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13;9-5-6-3-1-2-4-7(6)8(10)11;2*1-5(2,3)4;/h1-2,7,10,17-18H,3-6,8-9,11-16H2;5-6,14H,1-4,7-8H2;1-4H,(H,10,11);2*1H3,(H,2,3,4);1H/q+1;;;;;/p-1/i;;;;;1+1.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile has a molecular weight of 1003.23 g/mol, XLogP of 6.25, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile is sourced from PubChem (CID 158049217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).