3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine

C34H36Cl2N4OS3 — CID 57224843

IUPAC3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2Sc2ccc(Cl)c(S(=O)c3c(Cl)ccc4c3N(CCCN(C)C)c3ccccc3S4)c21
InChIInChI=1S/C34H36Cl2N4OS3/c1-37(2)19-9-21-39-25-11-5-7-13-27(25)42-29-17-15-23(35)33(31(29)39)44(41)34-24(36)16-18-30-32(34)40(22-10-20-38(3)4)26-12-6-8-14-28(26)43-30/h5-8,11-18H,9-10,19-22H2,1-4H3
InChIKeyVZZZXZXHGHGQQU-UHFFFAOYSA-N
MW683.80 g/mol
LogP9.27
Rot. Bonds10

About 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine

3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine (PubChem CID 57224843) has the molecular formula C34H36Cl2N4OS3 and a molecular weight of 683.80 g/mol. Its IUPAC name is 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine
PubChem CID57224843
Molecular FormulaC34H36Cl2N4OS3
Molecular Weight683.80 g/mol
Exact Mass682.14
IUPAC Name3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2Sc2ccc(Cl)c(S(=O)c3c(Cl)ccc4c3N(CCCN(C)C)c3ccccc3S4)c21
InChIInChI=1S/C34H36Cl2N4OS3/c1-37(2)19-9-21-39-25-11-5-7-13-27(25)42-29-17-15-23(35)33(31(29)39)44(41)34-24(36)16-18-30-32(34)40(22-10-20-38(3)4)26-12-6-8-14-28(26)43-30/h5-8,11-18H,9-10,19-22H2,1-4H3
InChIKeyVZZZXZXHGHGQQU-UHFFFAOYSA-N
XLogP9.27
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(NZ)-N-[1-[10-[3-(dimethylamino)propyl]phenothiazin-1-yl]ethylidene]hydroxylamine
CID 5361453
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
4-chloro-N-methyl-N-(3-phenothiazin-10-ylpropyl)butan-1-amine
CID 21150471
3-[2,3-bis(ethenyl)-1,4-benzothiazin-4-yl]-N,N-dimethylpropan-1-amine
CID 142894617
3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine
CID 10570197
10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-ol
CID 57369155
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
CID 20838698
1-[10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-yl]ethanone
CID 71312308
3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
CID 54547856
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
CID 58600270

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine (CID 57224843) is 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCN1c2ccccc2Sc2ccc(Cl)c(S(=O)c3c(Cl)ccc4c3N(CCCN(C)C)c3ccccc3S4)c21.
What is the InChIKey of 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is VZZZXZXHGHGQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N4OS3/c1-37(2)19-9-21-39-25-11-5-7-13-27(25)42-29-17-15-23(35)33(31(29)39)44(41)34-24(36)16-18-30-32(34)40(22-10-20-38(3)4)26-12-6-8-14-28(26)43-30/h5-8,11-18H,9-10,19-22H2,1-4H3.
What are the key properties of 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine?
3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 683.80 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-1-[2-chloro-10-[3-(dimethylamino)propyl]phenothiazin-1-yl]sulfinylphenothiazin-10-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 57224843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).