N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine

C27H29N4+ — CID 76699855

IUPACN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
SMILESCC(=NN(C)c1ccc(N2CCCC2)c2ccccc12)c1cc[n+](C)c2ccccc12
InChIInChI=1S/C27H29N4/c1-20(21-16-19-29(2)25-13-7-6-10-22(21)25)28-30(3)26-14-15-27(31-17-8-9-18-31)24-12-5-4-11-23(24)26/h4-7,10-16,19H,8-9,17-18H2,1-3H3/q+1
InChIKeyHDTDCBMUXKYZET-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.28
Rot. Bonds4

About N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine

N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine (PubChem CID 76699855) has the molecular formula C27H29N4+ and a molecular weight of 409.56 g/mol. Its IUPAC name is N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
PubChem CID76699855
Molecular FormulaC27H29N4+
Molecular Weight409.56 g/mol
Exact Mass409.24
IUPAC NameN-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
SMILESCC(=NN(C)c1ccc(N2CCCC2)c2ccccc12)c1cc[n+](C)c2ccccc12
InChIInChI=1S/C27H29N4/c1-20(21-16-19-29(2)25-13-7-6-10-22(21)25)28-30(3)26-14-15-27(31-17-8-9-18-31)24-12-5-4-11-23(24)26/h4-7,10-16,19H,8-9,17-18H2,1-3H3/q+1
InChIKeyHDTDCBMUXKYZET-UHFFFAOYSA-N
XLogP5.28
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine?
The IUPAC name of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine (CID 76699855) is N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine.
What is the SMILES notation for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine?
The canonical SMILES for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine is CC(=NN(C)c1ccc(N2CCCC2)c2ccccc12)c1cc[n+](C)c2ccccc12.
What is the InChIKey of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine?
The InChIKey is HDTDCBMUXKYZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N4/c1-20(21-16-19-29(2)25-13-7-6-10-22(21)25)28-30(3)26-14-15-27(31-17-8-9-18-31)24-12-5-4-11-23(24)26/h4-7,10-16,19H,8-9,17-18H2,1-3H3/q+1.
What are the key properties of N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine?
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine has a molecular weight of 409.56 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine is sourced from PubChem (CID 76699855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).