3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione

C40H39ClN6O4S2 — CID 160715117

IUPAC3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(C)CCCCl.CN(C)CCCSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=S)[nH]c21
InChIInChI=1S/C20H19N3O2S.C15H8N2O2S.C5H12ClN/c1-23(2)10-5-11-26-20-21-15-9-8-14-16(17(15)22-20)19(25)13-7-4-3-6-12(13)18(14)24;18-13-7-3-1-2-4-8(7)14(19)11-9(13)5-6-10-12(11)17-15(20)16-10;1-7(2)5-3-4-6/h3-4,6-9H,5,10-11H2,1-2H3,(H,21,22);1-6H,(H2,16,17,20);3-5H2,1-2H3
InChIKeyRSJCXPANPGNMGZ-UHFFFAOYSA-N
MW767.38 g/mol
LogP7.56
Rot. Bonds8

About 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione

3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 160715117) has the molecular formula C40H39ClN6O4S2 and a molecular weight of 767.38 g/mol. Its IUPAC name is 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID160715117
Molecular FormulaC40H39ClN6O4S2
Molecular Weight767.38 g/mol
Exact Mass766.22
IUPAC Name3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(C)CCCCl.CN(C)CCCSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=S)[nH]c21
InChIInChI=1S/C20H19N3O2S.C15H8N2O2S.C5H12ClN/c1-23(2)10-5-11-26-20-21-15-9-8-14-16(17(15)22-20)19(25)13-7-4-3-6-12(13)18(14)24;18-13-7-3-1-2-4-8(7)14(19)11-9(13)5-6-10-12(11)17-15(20)16-10;1-7(2)5-3-4-6/h3-4,6-9H,5,10-11H2,1-2H3,(H,21,22);1-6H,(H2,16,17,20);3-5H2,1-2H3
InChIKeyRSJCXPANPGNMGZ-UHFFFAOYSA-N
XLogP7.56
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.38
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione with MolForge

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Related Compounds

2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357965
2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357961
2-phenyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 11674223
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
CID 157065645
2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol
CID 84617400
2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 10496003
1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
CID 158131860
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058
6-[3-(dimethylamino)propyl]indeno[1,2-h][1,6]naphthyridine-5,11-dione
CID 127044404
disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate
CID 56649144
5-[5-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 102471266
2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-phenyl-1H-pyrimidin-6-one;hydrochloride
CID 146048642

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione (CID 160715117) is 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione is CN(C)CCCCl.CN(C)CCCSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=S)[nH]c21.
What is the InChIKey of 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is RSJCXPANPGNMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S.C15H8N2O2S.C5H12ClN/c1-23(2)10-5-11-26-20-21-15-9-8-14-16(17(15)22-20)19(25)13-7-4-3-6-12(13)18(14)24;18-13-7-3-1-2-4-8(7)14(19)11-9(13)5-6-10-12(11)17-15(20)16-10;1-7(2)5-3-4-6/h3-4,6-9H,5,10-11H2,1-2H3,(H,21,22);1-6H,(H2,16,17,20);3-5H2,1-2H3.
What are the key properties of 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione?
3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 767.38 g/mol, XLogP of 7.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethylpropan-1-amine;2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;2-sulfanylidene-1,3-dihydronaphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 160715117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).