N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline

C30H36N3+ — CID 58641007

IUPACN,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
SMILESCc1cc(N(C)C)ccc1/C(c1ccc2c(c1)CCCN2C)=c1/ccc2c(c1)CCC[N+]=2C
InChIInChI=1S/C30H36N3/c1-21-18-26(31(2)3)12-13-27(21)30(24-10-14-28-22(19-24)8-6-16-32(28)4)25-11-15-29-23(20-25)9-7-17-33(29)5/h10-15,18-20H,6-9,16-17H2,1-5H3/q+1
InChIKeyCZKZVRGXJJACPK-UHFFFAOYSA-N
MW438.64 g/mol
LogP3.76
Rot. Bonds3

About N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline

N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline (PubChem CID 58641007) has the molecular formula C30H36N3+ and a molecular weight of 438.64 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline.

Molecular Properties

Compound NameN,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
PubChem CID58641007
Molecular FormulaC30H36N3+
Molecular Weight438.64 g/mol
Exact Mass438.29
IUPAC NameN,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
SMILESCc1cc(N(C)C)ccc1/C(c1ccc2c(c1)CCCN2C)=c1/ccc2c(c1)CCC[N+]=2C
InChIInChI=1S/C30H36N3/c1-21-18-26(31(2)3)12-13-27(21)30(24-10-14-28-22(19-24)8-6-16-32(28)4)25-11-15-29-23(20-25)9-7-17-33(29)5/h10-15,18-20H,6-9,16-17H2,1-5H3/q+1
InChIKeyCZKZVRGXJJACPK-UHFFFAOYSA-N
XLogP3.76
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.76
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
The IUPAC name of N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline (CID 58641007) is N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline.
What is the SMILES notation for N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
The canonical SMILES for N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline is Cc1cc(N(C)C)ccc1/C(c1ccc2c(c1)CCCN2C)=c1/ccc2c(c1)CCC[N+]=2C.
What is the InChIKey of N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
The InChIKey is CZKZVRGXJJACPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N3/c1-21-18-26(31(2)3)12-13-27(21)30(24-10-14-28-22(19-24)8-6-16-32(28)4)25-11-15-29-23(20-25)9-7-17-33(29)5/h10-15,18-20H,6-9,16-17H2,1-5H3/q+1.
What are the key properties of N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline?
N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline has a molecular weight of 438.64 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-[(Z)-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-6-ylidene)-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline is sourced from PubChem (CID 58641007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).