N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid

C31H47N3O8S — CID 51356682

IUPACN,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid
SMILESCC(CN1c2ccccc2Sc2ccccc21)N(C)C.O=C(O)CCCCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)C[C@H](O)CO
InChIInChI=1S/C17H20N2S.C14H27NO8/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;16-8-9(17)7-10(18)12(21)13(22)14(23)15-6-4-2-1-3-5-11(19)20/h4-11,13H,12H2,1-3H3;9-10,12-13,16-18,21-22H,1-8H2,(H,15,23)(H,19,20)/t;9-,10+,12+,13+/m.0/s1
InChIKeyQJBXQMQGVUOJFN-ICDHFMRESA-N
MW621.80 g/mol
LogP2.20
Rot. Bonds16

About N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid

N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid (PubChem CID 51356682) has the molecular formula C31H47N3O8S and a molecular weight of 621.80 g/mol. Its IUPAC name is N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid
PubChem CID51356682
Molecular FormulaC31H47N3O8S
Molecular Weight621.80 g/mol
Exact Mass621.31
IUPAC NameN,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid
SMILESCC(CN1c2ccccc2Sc2ccccc21)N(C)C.O=C(O)CCCCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)C[C@H](O)CO
InChIInChI=1S/C17H20N2S.C14H27NO8/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;16-8-9(17)7-10(18)12(21)13(22)14(23)15-6-4-2-1-3-5-11(19)20/h4-11,13H,12H2,1-3H3;9-10,12-13,16-18,21-22H,1-8H2,(H,15,23)(H,19,20)/t;9-,10+,12+,13+/m.0/s1
InChIKeyQJBXQMQGVUOJFN-ICDHFMRESA-N
XLogP2.20
TPSA174.03 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid?
The IUPAC name of N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid (CID 51356682) is N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid.
What is the SMILES notation for N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid?
The canonical SMILES for N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid is CC(CN1c2ccccc2Sc2ccccc21)N(C)C.O=C(O)CCCCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)C[C@H](O)CO.
What is the InChIKey of N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid?
The InChIKey is QJBXQMQGVUOJFN-ICDHFMRESA-N. The full InChI is InChI=1S/C17H20N2S.C14H27NO8/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;16-8-9(17)7-10(18)12(21)13(22)14(23)15-6-4-2-1-3-5-11(19)20/h4-11,13H,12H2,1-3H3;9-10,12-13,16-18,21-22H,1-8H2,(H,15,23)(H,19,20)/t;9-,10+,12+,13+/m.0/s1.
What are the key properties of N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid?
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid has a molecular weight of 621.80 g/mol, XLogP of 2.20, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;7-[[(2R,3R,4R,6S)-2,3,4,6,7-pentahydroxyheptanoyl]amino]heptanoic acid is sourced from PubChem (CID 51356682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).