N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine

C46H85N — CID 146359720

IUPACN,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine
SMILESC=C(CCc1cc(CCCCCCCCCCCCCCC)cc(CN(C)C)c1)CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H85N/c1-7-10-13-16-19-20-21-22-23-24-25-28-31-34-44-38-45(40-46(39-44)41-47(5)6)36-35-42(4)37-43(32-29-26-17-14-11-8-2)33-30-27-18-15-12-9-3/h38-40,43H,4,7-37,41H2,1-3,5-6H3
InChIKeyNFRWBDZJIGRAQQ-UHFFFAOYSA-N
MW652.19 g/mol
LogP15.38
Rot. Bonds35

About N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine

N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine (PubChem CID 146359720) has the molecular formula C46H85N and a molecular weight of 652.19 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine
PubChem CID146359720
Molecular FormulaC46H85N
Molecular Weight652.19 g/mol
Exact Mass651.67
IUPAC NameN,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine
SMILESC=C(CCc1cc(CCCCCCCCCCCCCCC)cc(CN(C)C)c1)CC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C46H85N/c1-7-10-13-16-19-20-21-22-23-24-25-28-31-34-44-38-45(40-46(39-44)41-47(5)6)36-35-42(4)37-43(32-29-26-17-14-11-8-2)33-30-27-18-15-12-9-3/h38-40,43H,4,7-37,41H2,1-3,5-6H3
InChIKeyNFRWBDZJIGRAQQ-UHFFFAOYSA-N
XLogP15.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
CID 146359603
1-[3,5-bis(3-methylidenedodecyl)phenyl]-N,N-dimethylmethanamine
CID 146359719
1-[3,5-bis(5-ethenyltetradecyl)phenyl]-N,N-dimethylmethanamine
CID 146359749
N,N-dimethyl-1-[3-[(Z)-6-octyltetradec-1-enyl]-5-pentylphenyl]methanamine
CID 146359679
1-[3-[(dimethylamino)methyl]-5-[(Z)-14-methyl-3-methylidenenonadec-11-enyl]phenoxy]-4-octyldodecan-2-one
CID 139438415
6-[3-hexyl-4-(9-methylidene-11-octylnonadecyl)phenyl]-N-methyl-4-methylidenehexan-1-amine
CID 170419624
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-(2-methylidene-4-phenylbutyl)octanal
CID 164683667
lithium 1-(4-hexylphenyl)-N,N-dimethylmethanamine
CID 162333767
N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine
CID 139457206
18,23-dimethylidene-20-propyltetracontane
CID 164602954
(3,5-dihexylphenyl)methanamine
CID 174558763

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine (CID 146359720) is N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine is C=C(CCc1cc(CCCCCCCCCCCCCCC)cc(CN(C)C)c1)CC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine?
The InChIKey is NFRWBDZJIGRAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85N/c1-7-10-13-16-19-20-21-22-23-24-25-28-31-34-44-38-45(40-46(39-44)41-47(5)6)36-35-42(4)37-43(32-29-26-17-14-11-8-2)33-30-27-18-15-12-9-3/h38-40,43H,4,7-37,41H2,1-3,5-6H3.
What are the key properties of N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine?
N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine has a molecular weight of 652.19 g/mol, XLogP of 15.38, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-(3-methylidene-5-octyltridecyl)-5-pentadecylphenyl]methanamine is sourced from PubChem (CID 146359720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).