9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine

C62H122N2 — CID 121245733

IUPAC9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
SMILESCCCCCCCCC(CCCCCCC(CCCCCCCCCC(CCCCCCCCC[C@H]1C[C@H]1C[C@H]1C[C@H]1CCCCC)N(C)C)[C@H]1C[C@H]1CCCCCCCC)N(C)C
InChIInChI=1S/C62H122N2/c1-8-11-14-16-24-36-45-57-53-62(57)54(42-34-30-31-40-49-61(64(6)7)46-37-27-17-15-12-9-2)41-33-25-20-18-22-28-38-47-60(63(4)5)48-39-29-23-19-21-26-35-44-56-51-59(56)52-58-50-55(58)43-32-13-10-3/h54-62H,8-53H2,1-7H3/t54?,55-,56+,57-,58-,59+,60?,61?,62-/m1/s1
InChIKeyIQHUKQIEUQCAKT-LDZYSAQQSA-N
MW895.67 g/mol
LogP20.21
Rot. Bonds50

About 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine

9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine (PubChem CID 121245733) has the molecular formula C62H122N2 and a molecular weight of 895.67 g/mol. Its IUPAC name is 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine.

Molecular Properties

Compound Name9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
PubChem CID121245733
Molecular FormulaC62H122N2
Molecular Weight895.67 g/mol
Exact Mass894.96
IUPAC Name9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine
SMILESCCCCCCCCC(CCCCCCC(CCCCCCCCCC(CCCCCCCCC[C@H]1C[C@H]1C[C@H]1C[C@H]1CCCCC)N(C)C)[C@H]1C[C@H]1CCCCCCCC)N(C)C
InChIInChI=1S/C62H122N2/c1-8-11-14-16-24-36-45-57-53-62(57)54(42-34-30-31-40-49-61(64(6)7)46-37-27-17-15-12-9-2)41-33-25-20-18-22-28-38-47-60(63(4)5)48-39-29-23-19-21-26-35-44-56-51-59(56)52-58-50-55(58)43-32-13-10-3/h54-62H,8-53H2,1-7H3/t54?,55-,56+,57-,58-,59+,60?,61?,62-/m1/s1
InChIKeyIQHUKQIEUQCAKT-LDZYSAQQSA-N
XLogP20.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.67
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine with MolForge

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Related Compounds

N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623
1-(2-dodecylcyclopropyl)-N,N-dimethyltetradecan-5-amine
CID 126711427
(8S)-N,N-dimethyl-1-[(2R)-2-octylcyclopropyl]pentadecan-8-amine
CID 126566336
N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
CID 138529106
1-[(1S,2S)-2-(cyclopropylmethyl)cyclopropyl]-N,N-dimethylnonadecan-10-amine
CID 142721086
1-nonan-3-yl-2-pentylcyclopropane
CID 20771222
N-methyl-N-[2-[2-[methyl-[1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]hexadecan-8-yl]amino]ethyldisulfanyl]ethyl]-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]hexadecan-8-amine
CID 166036899
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine?
The IUPAC name of 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine (CID 121245733) is 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine.
What is the SMILES notation for 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine?
The canonical SMILES for 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine is CCCCCCCCC(CCCCCCC(CCCCCCCCCC(CCCCCCCCC[C@H]1C[C@H]1C[C@H]1C[C@H]1CCCCC)N(C)C)[C@H]1C[C@H]1CCCCCCCC)N(C)C.
What is the InChIKey of 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine?
The InChIKey is IQHUKQIEUQCAKT-LDZYSAQQSA-N. The full InChI is InChI=1S/C62H122N2/c1-8-11-14-16-24-36-45-57-53-62(57)54(42-34-30-31-40-49-61(64(6)7)46-37-27-17-15-12-9-2)41-33-25-20-18-22-28-38-47-60(63(4)5)48-39-29-23-19-21-26-35-44-56-51-59(56)52-58-50-55(58)43-32-13-10-3/h54-62H,8-53H2,1-7H3/t54?,55-,56+,57-,58-,59+,60?,61?,62-/m1/s1.
What are the key properties of 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine?
9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine has a molecular weight of 895.67 g/mol, XLogP of 20.21, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,26-N,26-N-tetramethyl-16-[(1S,2R)-2-octylcyclopropyl]-35-[(1S,2S)-2-[[(1R,2R)-2-pentylcyclopropyl]methyl]cyclopropyl]pentatriacontane-9,26-diamine is sourced from PubChem (CID 121245733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).