(2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine

C81H162N2O10 — CID 132540830

IUPAC(2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine
SMILESCCC1(OCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCC2(CO1)COC(CC)(OCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OC2
InChIInChI=1S/C81H162N2O10/c1-13-80(88-57-33-29-25-21-17-15-19-23-27-31-55-84-63-77(61-82)86-59-53-75(11)51-39-49-73(9)47-37-45-71(7)43-35-41-69(3)4)90-65-79(66-91-80)67-92-81(14-2,93-68-79)89-58-34-30-26-22-18-16-20-24-28-32-56-85-64-78(62-83)87-60-54-76(12)52-40-50-74(10)48-38-46-72(8)44-36-42-70(5)6/h69-78H,13-68,82-83H2,1-12H3/t71?,72?,73?,74?,75?,76?,77-,78-,79?,80?,81?/m1/s1
InChIKeySUKVJTHQVQMZDC-LJSXNEHJSA-N
MW1324.19 g/mol
LogP21.68
Rot. Bonds68

About (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine

(2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine (PubChem CID 132540830) has the molecular formula C81H162N2O10 and a molecular weight of 1324.19 g/mol. Its IUPAC name is (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine.

Molecular Properties

Compound Name(2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine
PubChem CID132540830
Molecular FormulaC81H162N2O10
Molecular Weight1324.19 g/mol
Exact Mass1323.22
IUPAC Name(2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine
SMILESCCC1(OCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCC2(CO1)COC(CC)(OCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OC2
InChIInChI=1S/C81H162N2O10/c1-13-80(88-57-33-29-25-21-17-15-19-23-27-31-55-84-63-77(61-82)86-59-53-75(11)51-39-49-73(9)47-37-45-71(7)43-35-41-69(3)4)90-65-79(66-91-80)67-92-81(14-2,93-68-79)89-58-34-30-26-22-18-16-20-24-28-32-56-85-64-78(62-83)87-60-54-76(12)52-40-50-74(10)48-38-46-72(8)44-36-42-70(5)6/h69-78H,13-68,82-83H2,1-12H3/t71?,72?,73?,74?,75?,76?,77-,78-,79?,80?,81?/m1/s1
InChIKeySUKVJTHQVQMZDC-LJSXNEHJSA-N
XLogP21.68
TPSA144.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds68
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.19
LogP ≤ 521.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine with MolForge

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Related Compounds

(2R)-3-[15-[(1R,3S)-3-[15-[(2R)-3-amino-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]pentadecyl]cyclopentyl]pentadecoxy]-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-amine
CID 23657713
6-[[3-(6-aminohexoxy)-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]hexan-1-amine
CID 163957806
2-ethoxy-3-(4-methylpentoxy)propan-1-amine
CID 63070823
3-octadecoxy-2-tetradecoxypropan-1-amine
CID 10209091
2-hexadecoxy-3-tetradecoxypropan-1-amine
CID 11827343
2-dodecoxy-3-hexadecoxypropan-1-amine
CID 10299682
3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
CID 168868394
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
CID 42626796

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
The IUPAC name of (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine (CID 132540830) is (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine.
What is the SMILES notation for (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
The canonical SMILES for (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine is CCC1(OCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OCC2(CO1)COC(CC)(OCCCCCCCCCCCCOC[C@@H](CN)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)OC2.
What is the InChIKey of (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
The InChIKey is SUKVJTHQVQMZDC-LJSXNEHJSA-N. The full InChI is InChI=1S/C81H162N2O10/c1-13-80(88-57-33-29-25-21-17-15-19-23-27-31-55-84-63-77(61-82)86-59-53-75(11)51-39-49-73(9)47-37-45-71(7)43-35-41-69(3)4)90-65-79(66-91-80)67-92-81(14-2,93-68-79)89-58-34-30-26-22-18-16-20-24-28-32-56-85-64-78(62-83)87-60-54-76(12)52-40-50-74(10)48-38-46-72(8)44-36-42-70(5)6/h69-78H,13-68,82-83H2,1-12H3/t71?,72?,73?,74?,75?,76?,77-,78-,79?,80?,81?/m1/s1.
What are the key properties of (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine?
(2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine has a molecular weight of 1324.19 g/mol, XLogP of 21.68, 68 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[12-[[3-[12-[(2R)-3-amino-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]dodecoxy]-3,9-diethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]oxy]dodecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-amine is sourced from PubChem (CID 132540830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).