N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride

C32H38ClN3O6S — CID 44609525

IUPACN-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6C4(CC[N+]5([O-])CC4CC4)[C@H]3O7)cccc12.Cl
InChIInChI=1S/C32H37N3O6S.ClH/c1-34(2)24-7-3-6-22-21(24)5-4-8-26(22)42(39,40)33-23-13-14-32(37)27-17-20-11-12-25(36)29-28(20)31(32,30(23)41-29)15-16-35(27,38)18-19-9-10-19;/h3-8,11-12,19,23,27,30,33,36-37H,9-10,13-18H2,1-2H3;1H/t23-,27-,30+,31?,32-,35?;/m1./s1
InChIKeyGCTMJFJGOPGEPG-YTXBPLMZSA-N
MW628.19 g/mol
LogP3.96
Rot. Bonds6

About N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride

N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride (PubChem CID 44609525) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
PubChem CID44609525
Molecular FormulaC32H38ClN3O6S
Molecular Weight628.19 g/mol
Exact Mass627.22
IUPAC NameN-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride
SMILESCN(C)c1cccc2c(S(=O)(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6C4(CC[N+]5([O-])CC4CC4)[C@H]3O7)cccc12.Cl
InChIInChI=1S/C32H37N3O6S.ClH/c1-34(2)24-7-3-6-22-21(24)5-4-8-26(22)42(39,40)33-23-13-14-32(37)27-17-20-11-12-25(36)29-28(20)31(32,30(23)41-29)15-16-35(27,38)18-19-9-10-19;/h3-8,11-12,19,23,27,30,33,36-37H,9-10,13-18H2,1-2H3;1H/t23-,27-,30+,31?,32-,35?;/m1./s1
InChIKeyGCTMJFJGOPGEPG-YTXBPLMZSA-N
XLogP3.96
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.19
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-4-methylsulfonylbenzamide
CID 44609213
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxymethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol
CID 87581870
(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 87582338
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;hydrochloride
CID 42624317
N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a-yl]-2-phenylacetamide
CID 42624140
(E)-N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 59905839
(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 123925993
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427273
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-6,7-dione
CID 169443698
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;but-2-yne
CID 159707520

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
The IUPAC name of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride (CID 44609525) is N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride is CN(C)c1cccc2c(S(=O)(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6C4(CC[N+]5([O-])CC4CC4)[C@H]3O7)cccc12.Cl.
What is the InChIKey of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
The InChIKey is GCTMJFJGOPGEPG-YTXBPLMZSA-N. The full InChI is InChI=1S/C32H37N3O6S.ClH/c1-34(2)24-7-3-6-22-21(24)5-4-8-26(22)42(39,40)33-23-13-14-32(37)27-17-20-11-12-25(36)29-28(20)31(32,30(23)41-29)15-16-35(27,38)18-19-9-10-19;/h3-8,11-12,19,23,27,30,33,36-37H,9-10,13-18H2,1-2H3;1H/t23-,27-,30+,31?,32-,35?;/m1./s1.
What are the key properties of N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride?
N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride has a molecular weight of 628.19 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-5-(dimethylamino)naphthalene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 44609525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).