[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone

C35H46ClN3OS — CID 23375105

IUPAC[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone
SMILESCCCCN(CCCC)c1ccc2c(c1)Sc1cc(N(CCCC)CCCC)ccc1N2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H46ClN3OS/c1-5-9-21-37(22-10-6-2)29-17-19-31-33(25-29)41-34-26-30(38(23-11-7-3)24-12-8-4)18-20-32(34)39(31)35(40)27-13-15-28(36)16-14-27/h13-20,25-26H,5-12,21-24H2,1-4H3
InChIKeyDDDMKYLHIXDOKO-UHFFFAOYSA-N
MW592.29 g/mol
LogP10.60
Rot. Bonds15

About [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone

[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone (PubChem CID 23375105) has the molecular formula C35H46ClN3OS and a molecular weight of 592.29 g/mol. Its IUPAC name is [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone
PubChem CID23375105
Molecular FormulaC35H46ClN3OS
Molecular Weight592.29 g/mol
Exact Mass591.31
IUPAC Name[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone
SMILESCCCCN(CCCC)c1ccc2c(c1)Sc1cc(N(CCCC)CCCC)ccc1N2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C35H46ClN3OS/c1-5-9-21-37(22-10-6-2)29-17-19-31-33(25-29)41-34-26-30(38(23-11-7-3)24-12-8-4)18-20-32(34)39(31)35(40)27-13-15-28(36)16-14-27/h13-20,25-26H,5-12,21-24H2,1-4H3
InChIKeyDDDMKYLHIXDOKO-UHFFFAOYSA-N
XLogP10.60
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.29
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dibutylamino)-7-methoxyphenothiazine-10-carboxylic acid
CID 134285179
[3-(dimethylamino)-7-[ethyl(methyl)amino]phenothiazin-10-yl]-phenylmethanone
CID 71181789
N-butyl-7-methoxy-N-pentadecyl-10-prop-1-en-2-ylphenothiazin-3-amine
CID 142295058
3-N,3-N,7-N,7-N-tetrabutyl-10H-phenothiazine-3,7-diamine
CID 21441331
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
N,N-dibutyl-10H-phenothiazin-3-amine
CID 68756798
butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid
CID 90474500

Frequently Asked Questions

What is the IUPAC name of [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone (CID 23375105) is [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone is CCCCN(CCCC)c1ccc2c(c1)Sc1cc(N(CCCC)CCCC)ccc1N2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone?
The InChIKey is DDDMKYLHIXDOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN3OS/c1-5-9-21-37(22-10-6-2)29-17-19-31-33(25-29)41-34-26-30(38(23-11-7-3)24-12-8-4)18-20-32(34)39(31)35(40)27-13-15-28(36)16-14-27/h13-20,25-26H,5-12,21-24H2,1-4H3.
What are the key properties of [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone?
[3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone has a molecular weight of 592.29 g/mol, XLogP of 10.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-bis(dibutylamino)phenothiazin-10-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 23375105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).