2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide

C34H54Cl2N6O2S2 — CID 54207844

IUPAC2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)c1ccc(Cl)cc1SSc1cc(Cl)ccc1C(=O)N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C34H54Cl2N6O2S2/c1-37(2)17-9-21-41(22-10-18-38(3)4)33(43)29-15-13-27(35)25-31(29)45-46-32-26-28(36)14-16-30(32)34(44)42(23-11-19-39(5)6)24-12-20-40(7)8/h13-16,25-26H,9-12,17-24H2,1-8H3
InChIKeyPTUGYXNFPWDELO-UHFFFAOYSA-N
MW713.89 g/mol
LogP6.48
Rot. Bonds21

About 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide

2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide (PubChem CID 54207844) has the molecular formula C34H54Cl2N6O2S2 and a molecular weight of 713.89 g/mol. Its IUPAC name is 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide
PubChem CID54207844
Molecular FormulaC34H54Cl2N6O2S2
Molecular Weight713.89 g/mol
Exact Mass712.31
IUPAC Name2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(CCCN(C)C)C(=O)c1ccc(Cl)cc1SSc1cc(Cl)ccc1C(=O)N(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C34H54Cl2N6O2S2/c1-37(2)17-9-21-41(22-10-18-38(3)4)33(43)29-15-13-27(35)25-31(29)45-46-32-26-28(36)14-16-30(32)34(44)42(23-11-19-39(5)6)24-12-20-40(7)8/h13-16,25-26H,9-12,17-24H2,1-8H3
InChIKeyPTUGYXNFPWDELO-UHFFFAOYSA-N
XLogP6.48
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.89
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2-[3-(dimethylamino)propyl-methylamino]ethanone
CID 63699718
2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride
CID 14812487
4-amino-2-chloro-N-[3-(dimethylamino)propyl]-N-ethylbenzamide
CID 102990858
2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide
CID 107993555
2-amino-4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzamide
CID 61115159
3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
CID 120687386
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
2-amino-4-chloro-N,N-dipropylbenzamide
CID 16771430
2-[[2-[bis[2-(diethylamino)ethyl]carbamoyl]-5-methylphenyl]disulfanyl]-N,N-bis[2-(diethylamino)ethyl]-4-methylbenzamide
CID 54483767
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 110484021
2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid
CID 120684484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide (CID 54207844) is 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide is CN(C)CCCN(CCCN(C)C)C(=O)c1ccc(Cl)cc1SSc1cc(Cl)ccc1C(=O)N(CCCN(C)C)CCCN(C)C.
What is the InChIKey of 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide?
The InChIKey is PTUGYXNFPWDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54Cl2N6O2S2/c1-37(2)17-9-21-41(22-10-18-38(3)4)33(43)29-15-13-27(35)25-31(29)45-46-32-26-28(36)14-16-30(32)34(44)42(23-11-19-39(5)6)24-12-20-40(7)8/h13-16,25-26H,9-12,17-24H2,1-8H3.
What are the key properties of 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide?
2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide has a molecular weight of 713.89 g/mol, XLogP of 6.48, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[3-(dimethylamino)propyl]carbamoyl]-5-chlorophenyl]disulfanyl]-4-chloro-N,N-bis[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 54207844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).