N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine

C40H79N3O — CID 146179962

IUPACN-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
SMILESCCCCCCCCCN(CCCCCCCCOC(CCCCCCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C40H79N3O/c1-4-7-10-13-16-21-26-33-42(35-29-36-43-37-32-41-39-43)34-27-22-17-18-23-28-38-44-40(30-24-19-14-11-8-5-2)31-25-20-15-12-9-6-3/h32,37,39-40H,4-31,33-36,38H2,1-3H3
InChIKeyNTNAKGKXVJTLOE-UHFFFAOYSA-N
MW618.09 g/mol
LogP12.55
Rot. Bonds36

About N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine

N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine (PubChem CID 146179962) has the molecular formula C40H79N3O and a molecular weight of 618.09 g/mol. Its IUPAC name is N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine.

Molecular Properties

Compound NameN-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
PubChem CID146179962
Molecular FormulaC40H79N3O
Molecular Weight618.09 g/mol
Exact Mass617.62
IUPAC NameN-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
SMILESCCCCCCCCCN(CCCCCCCCOC(CCCCCCCC)CCCCCCCC)CCCn1ccnc1
InChIInChI=1S/C40H79N3O/c1-4-7-10-13-16-21-26-33-42(35-29-36-43-37-32-41-39-43)34-27-22-17-18-23-28-38-44-40(30-24-19-14-11-8-5-2)31-25-20-15-12-9-6-3/h32,37,39-40H,4-31,33-36,38H2,1-3H3
InChIKeyNTNAKGKXVJTLOE-UHFFFAOYSA-N
XLogP12.55
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 512.55
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

7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
1-[(5R)-5-methoxydecyl]imidazole
CID 118890185
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
CID 176870457
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
CID 176870450
2-butyldecyl 8-[[8-(2-butyldecoxy)-7-methyl-8-oxooctyl]-(3-imidazol-1-ylpropyl)amino]-2-methyloctanoate
CID 171658814
[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870362
6-[6-(4-ethyloctanoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 4-ethyloctanoate
CID 165381343
[(5S)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870374
[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870495

Frequently Asked Questions

What is the IUPAC name of N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine?
The IUPAC name of N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine (CID 146179962) is N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine.
What is the SMILES notation for N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine?
The canonical SMILES for N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine is CCCCCCCCCN(CCCCCCCCOC(CCCCCCCC)CCCCCCCC)CCCn1ccnc1.
What is the InChIKey of N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine?
The InChIKey is NTNAKGKXVJTLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N3O/c1-4-7-10-13-16-21-26-33-42(35-29-36-43-37-32-41-39-43)34-27-22-17-18-23-28-38-44-40(30-24-19-14-11-8-5-2)31-25-20-15-12-9-6-3/h32,37,39-40H,4-31,33-36,38H2,1-3H3.
What are the key properties of N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine?
N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine has a molecular weight of 618.09 g/mol, XLogP of 12.55, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine is sourced from PubChem (CID 146179962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).