3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine

C38H51N3 — CID 3056629

IUPAC3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine
SMILESCCCC(/C=N/CC(CCN(C)C)(c1ccc2ccccc2c1)C(C)C)(CCN(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C38H51N3/c1-8-21-37(22-24-40(4)5,35-19-17-31-13-9-11-15-33(31)26-35)28-39-29-38(30(2)3,23-25-41(6)7)36-20-18-32-14-10-12-16-34(32)27-36/h9-20,26-28,30H,8,21-25,29H2,1-7H3/b39-28+
InChIKeyBUWOUGNFQQYJOO-MULCNKJOSA-N
MW549.85 g/mol
LogP8.60
Rot. Bonds14

About 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine

3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine (PubChem CID 3056629) has the molecular formula C38H51N3 and a molecular weight of 549.85 g/mol. Its IUPAC name is 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine.

Molecular Properties

Compound Name3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine
PubChem CID3056629
Molecular FormulaC38H51N3
Molecular Weight549.85 g/mol
Exact Mass549.41
IUPAC Name3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine
SMILESCCCC(/C=N/CC(CCN(C)C)(c1ccc2ccccc2c1)C(C)C)(CCN(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C38H51N3/c1-8-21-37(22-24-40(4)5,35-19-17-31-13-9-11-15-33(31)26-35)28-39-29-38(30(2)3,23-25-41(6)7)36-20-18-32-14-10-12-16-34(32)27-36/h9-20,26-28,30H,8,21-25,29H2,1-7H3/b39-28+
InChIKeyBUWOUGNFQQYJOO-MULCNKJOSA-N
XLogP8.60
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.85
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine?
The IUPAC name of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine (CID 3056629) is 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine.
What is the SMILES notation for 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine?
The canonical SMILES for 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine is CCCC(/C=N/CC(CCN(C)C)(c1ccc2ccccc2c1)C(C)C)(CCN(C)C)c1ccc2ccccc2c1.
What is the InChIKey of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine?
The InChIKey is BUWOUGNFQQYJOO-MULCNKJOSA-N. The full InChI is InChI=1S/C38H51N3/c1-8-21-37(22-24-40(4)5,35-19-17-31-13-9-11-15-33(31)26-35)28-39-29-38(30(2)3,23-25-41(6)7)36-20-18-32-14-10-12-16-34(32)27-36/h9-20,26-28,30H,8,21-25,29H2,1-7H3/b39-28+.
What are the key properties of 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine?
3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine has a molecular weight of 549.85 g/mol, XLogP of 8.60, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-2-ylbutyl]iminomethyl]-N,N-dimethyl-3-naphthalen-2-ylhexan-1-amine is sourced from PubChem (CID 3056629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).