N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine

C74H154N4 — CID 168888189

IUPACN-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine
SMILESCCCCCCCCCCCCCCCN1CCCN(CCCN(CCCCCCCCCCC)CCCCCCCCCCCC)CC1C.CCCCCCCCCCCCCN(C)CCCCCCCCCCCCC
InChIInChI=1S/C47H97N3.C27H57N/c1-5-8-11-14-17-20-22-23-24-27-30-33-36-44-50-45-38-43-49(46-47(50)4)42-37-41-48(39-34-31-28-25-19-16-13-10-7-3)40-35-32-29-26-21-18-15-12-9-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28(3)27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,5-46H2,1-4H3;4-27H2,1-3H3
InChIKeyZPHANRNIFJROFZ-UHFFFAOYSA-N
MW1100.07 g/mol
LogP24.16
Rot. Bonds63

About N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine

N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine (PubChem CID 168888189) has the molecular formula C74H154N4 and a molecular weight of 1100.07 g/mol. Its IUPAC name is N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine.

Molecular Properties

Compound NameN-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine
PubChem CID168888189
Molecular FormulaC74H154N4
Molecular Weight1100.07 g/mol
Exact Mass1099.22
IUPAC NameN-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine
SMILESCCCCCCCCCCCCCCCN1CCCN(CCCN(CCCCCCCCCCC)CCCCCCCCCCCC)CC1C.CCCCCCCCCCCCCN(C)CCCCCCCCCCCCC
InChIInChI=1S/C47H97N3.C27H57N/c1-5-8-11-14-17-20-22-23-24-27-30-33-36-44-50-45-38-43-49(46-47(50)4)42-37-41-48(39-34-31-28-25-19-16-13-10-7-3)40-35-32-29-26-21-18-15-12-9-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28(3)27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,5-46H2,1-4H3;4-27H2,1-3H3
InChIKeyZPHANRNIFJROFZ-UHFFFAOYSA-N
XLogP24.16
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds63
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.07
LogP ≤ 524.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine
CID 166922625
tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73388577
1-heptyl-2-methylaziridine
CID 142378837
1-heptylazetidine
CID 134402356
N-[2-[4-[2-[2-(azacycloundec-1-yl)ethyl-hexylamino]ethyl]piperazin-1-yl]ethyl]-N-undecyldodecan-1-amine
CID 170754923
N-dodecyl-N-(2-piperidin-1-ylethyl)dodecan-1-amine;methane
CID 159896552
N-methyl-N,N'-di(tetradecyl)-N'-tridecylethane-1,2-diamine
CID 170755235
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
3-(azetidin-1-yl)-N-ethyl-N-methylpropan-1-amine
CID 139401057
ethane;1-nonylpiperidine
CID 177011009
2-methyl-1-pentylazepane
CID 134994557
N,N'-dimethyl-N,N'-dioctyldecane-1,10-diamine
CID 19772875

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine?
The IUPAC name of N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine (CID 168888189) is N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine.
What is the SMILES notation for N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine?
The canonical SMILES for N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine is CCCCCCCCCCCCCCCN1CCCN(CCCN(CCCCCCCCCCC)CCCCCCCCCCCC)CC1C.CCCCCCCCCCCCCN(C)CCCCCCCCCCCCC.
What is the InChIKey of N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine?
The InChIKey is ZPHANRNIFJROFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H97N3.C27H57N/c1-5-8-11-14-17-20-22-23-24-27-30-33-36-44-50-45-38-43-49(46-47(50)4)42-37-41-48(39-34-31-28-25-19-16-13-10-7-3)40-35-32-29-26-21-18-15-12-9-6-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28(3)27-25-23-21-19-17-15-13-11-9-7-5-2/h47H,5-46H2,1-4H3;4-27H2,1-3H3.
What are the key properties of N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine?
N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine has a molecular weight of 1100.07 g/mol, XLogP of 24.16, 63 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine is sourced from PubChem (CID 168888189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).