3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline

C36H39ClN3+ — CID 58160779

IUPAC3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C(=C2\C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)CC)cc2Cl)cc1
InChIInChI=1S/C36H39ClN3/c1-6-39(7-2)28-21-19-26(20-22-28)34(30-24-23-29(25-32(30)37)40(8-3)9-4)35-31-17-13-14-18-33(31)38(5)36(35)27-15-11-10-12-16-27/h10-25H,6-9H2,1-5H3/q+1
InChIKeyRCMQZRKSWUGHJY-UHFFFAOYSA-N
MW549.18 g/mol
LogP8.77
Rot. Bonds9

About 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline

3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline (PubChem CID 58160779) has the molecular formula C36H39ClN3+ and a molecular weight of 549.18 g/mol. Its IUPAC name is 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline
PubChem CID58160779
Molecular FormulaC36H39ClN3+
Molecular Weight549.18 g/mol
Exact Mass548.28
IUPAC Name3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(/C(=C2\C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)CC)cc2Cl)cc1
InChIInChI=1S/C36H39ClN3/c1-6-39(7-2)28-21-19-26(20-22-28)34(30-24-23-29(25-32(30)37)40(8-3)9-4)35-31-17-13-14-18-33(31)38(5)36(35)27-15-11-10-12-16-27/h10-25H,6-9H2,1-5H3/q+1
InChIKeyRCMQZRKSWUGHJY-UHFFFAOYSA-N
XLogP8.77
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline?
The IUPAC name of 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline (CID 58160779) is 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline.
What is the SMILES notation for 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline?
The canonical SMILES for 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline is CCN(CC)c1ccc(/C(=C2\C(c3ccccc3)=[N+](C)c3ccccc32)c2ccc(N(CC)CC)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline?
The InChIKey is RCMQZRKSWUGHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN3/c1-6-39(7-2)28-21-19-26(20-22-28)34(30-24-23-29(25-32(30)37)40(8-3)9-4)35-31-17-13-14-18-33(31)38(5)36(35)27-15-11-10-12-16-27/h10-25H,6-9H2,1-5H3/q+1.
What are the key properties of 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline?
3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline has a molecular weight of 549.18 g/mol, XLogP of 8.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(E)-[4-(diethylamino)phenyl]-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline is sourced from PubChem (CID 58160779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).