4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride

C35H46Cl6N6O3S4 — CID 160721336

IUPAC4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride
SMILESCl.Cl.Nc1ccc(N(CCCl)CCCl)cc1.O=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSc1ccccn1.OCCSSc1ccccn1
InChIInChI=1S/C18H21Cl2N3O2S2.C10H14Cl2N2.C7H9NOS2.2ClH/c19-8-11-23(12-9-20)16-6-4-15(5-7-16)22-18(24)25-13-14-26-27-17-3-1-2-10-21-17;11-5-7-14(8-6-12)10-3-1-9(13)2-4-10;9-5-6-10-11-7-3-1-2-4-8-7;;/h1-7,10H,8-9,11-14H2,(H,22,24);1-4H,5-8,13H2;1-4,9H,5-6H2;2*1H
InChIKeyRSEZXDMQQGHZRS-UHFFFAOYSA-N
MW939.78 g/mol
LogP10.57
Rot. Bonds20

About 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride

4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride (PubChem CID 160721336) has the molecular formula C35H46Cl6N6O3S4 and a molecular weight of 939.78 g/mol. Its IUPAC name is 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride.

Molecular Properties

Compound Name4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride
PubChem CID160721336
Molecular FormulaC35H46Cl6N6O3S4
Molecular Weight939.78 g/mol
Exact Mass936.06
IUPAC Name4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride
SMILESCl.Cl.Nc1ccc(N(CCCl)CCCl)cc1.O=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSc1ccccn1.OCCSSc1ccccn1
InChIInChI=1S/C18H21Cl2N3O2S2.C10H14Cl2N2.C7H9NOS2.2ClH/c19-8-11-23(12-9-20)16-6-4-15(5-7-16)22-18(24)25-13-14-26-27-17-3-1-2-10-21-17;11-5-7-14(8-6-12)10-3-1-9(13)2-4-10;9-5-6-10-11-7-3-1-2-4-8-7;;/h1-7,10H,8-9,11-14H2,(H,22,24);1-4H,5-8,13H2;1-4,9H,5-6H2;2*1H
InChIKeyRSEZXDMQQGHZRS-UHFFFAOYSA-N
XLogP10.57
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.78
LogP ≤ 510.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,3,5,6-tetrafluoro-4-methylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 157277028
2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)pyridine;2-sulfanylethanol;iodide
CID 161040168
2-[3-(2,3,6-trifluoro-4-hydroxy-5-phosphanylphenyl)propyldisulfanyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 142603877
2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 70118603
2-(4-aminophenyl)ethyl N-[4-(2-hydroxyethyl)phenyl]carbamate
CID 177396001
N-[4-[bis(2-chloroethyl)amino]phenyl]acetamide
CID 14613
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(pyridin-2-yldisulfanyl)ethyl]propanamide
CID 118072306
3-(pyridin-2-yldisulfanyl)-N-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethyl]propanamide
CID 156598931
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 87747510
2-(pyridin-2-yldisulfanyl)ethyl 6-[6-(2-hydroxyethyldisulfanyl)-3-pyridinyl]-7-methyl-1,3,5-trioxocane-7-carboxylate
CID 163900983
N-[4-(diethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530316

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride?
The IUPAC name of 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride (CID 160721336) is 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride.
What is the SMILES notation for 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride?
The canonical SMILES for 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride is Cl.Cl.Nc1ccc(N(CCCl)CCCl)cc1.O=C(Nc1ccc(N(CCCl)CCCl)cc1)OCCSSc1ccccn1.OCCSSc1ccccn1.
What is the InChIKey of 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride?
The InChIKey is RSEZXDMQQGHZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S2.C10H14Cl2N2.C7H9NOS2.2ClH/c19-8-11-23(12-9-20)16-6-4-15(5-7-16)22-18(24)25-13-14-26-27-17-3-1-2-10-21-17;11-5-7-14(8-6-12)10-3-1-9(13)2-4-10;9-5-6-10-11-7-3-1-2-4-8-7;;/h1-7,10H,8-9,11-14H2,(H,22,24);1-4H,5-8,13H2;1-4,9H,5-6H2;2*1H.
What are the key properties of 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride?
4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride has a molecular weight of 939.78 g/mol, XLogP of 10.57, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine;2-(pyridin-2-yldisulfanyl)ethanol;2-(pyridin-2-yldisulfanyl)ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate;dihydrochloride is sourced from PubChem (CID 160721336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).