N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide

C37H43IN4S — CID 164625357

IUPACN,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide
SMILESCC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(C)C)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
InChIInChI=1S/C37H43N4S.HI/c1-28-20-24-40(25-21-28)22-9-23-41-35-12-7-8-13-36(35)42-37(41)27-30-26-32(39(4)34-11-6-5-10-33(30)34)19-16-29-14-17-31(18-15-29)38(2)3;/h5-8,10-19,26-28H,9,20-25H2,1-4H3;1H/q+1;/p-1
InChIKeyQXZRPPRUYIDRQX-UHFFFAOYSA-M
MW702.75 g/mol
LogP4.94
Rot. Bonds8

About N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide

N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide (PubChem CID 164625357) has the molecular formula C37H43IN4S and a molecular weight of 702.75 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide
PubChem CID164625357
Molecular FormulaC37H43IN4S
Molecular Weight702.75 g/mol
Exact Mass702.23
IUPAC NameN,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide
SMILESCC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(C)C)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
InChIInChI=1S/C37H43N4S.HI/c1-28-20-24-40(25-21-28)22-9-23-41-35-12-7-8-13-36(35)42-37(41)27-30-26-32(39(4)34-11-6-5-10-33(30)34)19-16-29-14-17-31(18-15-29)38(2)3;/h5-8,10-19,26-28H,9,20-25H2,1-4H3;1H/q+1;/p-1
InChIKeyQXZRPPRUYIDRQX-UHFFFAOYSA-M
XLogP4.94
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.75
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide (CID 164625357) is N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide is CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4ccc(N(C)C)cc4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-].
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide?
The InChIKey is QXZRPPRUYIDRQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H43N4S.HI/c1-28-20-24-40(25-21-28)22-9-23-41-35-12-7-8-13-36(35)42-37(41)27-30-26-32(39(4)34-11-6-5-10-33(30)34)19-16-29-14-17-31(18-15-29)38(2)3;/h5-8,10-19,26-28H,9,20-25H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide?
N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide has a molecular weight of 702.75 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[1-methyl-4-[(Z)-[3-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]ethenyl]aniline iodide is sourced from PubChem (CID 164625357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).