4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate

C47H95NO2 — CID 54673721

IUPAC4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(C)C(C)C(C)C(=O)OCCCCN(C)C
InChIInChI=1S/C47H95NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46(39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-43(3)44(4)45(5)47(49)50-41-37-36-40-48(6)7/h43-46H,8-42H2,1-7H3
InChIKeySRKHUYAQECGQFY-UHFFFAOYSA-N
MW706.28 g/mol
LogP15.53
Rot. Bonds40

About 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate

4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate (PubChem CID 54673721) has the molecular formula C47H95NO2 and a molecular weight of 706.28 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate.

Molecular Properties

Compound Name4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate
PubChem CID54673721
Molecular FormulaC47H95NO2
Molecular Weight706.28 g/mol
Exact Mass705.74
IUPAC Name4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(C)C(C)C(C)C(=O)OCCCCN(C)C
InChIInChI=1S/C47H95NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46(39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-43(3)44(4)45(5)47(49)50-41-37-36-40-48(6)7/h43-46H,8-42H2,1-7H3
InChIKeySRKHUYAQECGQFY-UHFFFAOYSA-N
XLogP15.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.28
LogP ≤ 515.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 171659004
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
4-(dimethylamino)butyl (E)-15-decyl-2,4-dimethyl-6-octadecylhexacos-5-enoate
CID 88890332
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
4-(dimethylamino)butyl (Z)-15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enoate
CID 88890394
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
CID 164934108
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate?
The IUPAC name of 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate (CID 54673721) is 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate.
What is the SMILES notation for 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate?
The canonical SMILES for 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(C)C(C)C(C)C(=O)OCCCCN(C)C.
What is the InChIKey of 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate?
The InChIKey is SRKHUYAQECGQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95NO2/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-46(39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-43(3)44(4)45(5)47(49)50-41-37-36-40-48(6)7/h43-46H,8-42H2,1-7H3.
What are the key properties of 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate?
4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate has a molecular weight of 706.28 g/mol, XLogP of 15.53, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl 6-hexadecyl-2,3,4-trimethyldocosanoate is sourced from PubChem (CID 54673721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).