[12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine

C72H131N3O8 — CID 5232564

IUPAC[12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine
SMILESCCCCCCCCCCCC1C2CC3C(CCCCCCCCC)C4CC5C(CCCCCCCCCC)C6CC7C(CCCCCC)C8CC1C1OCOC2C(CN)C3OCOC4C(C)C5OCOC6C(CN)C7OCOC8C1CN
InChIInChI=1S/C72H131N3O8/c1-6-10-14-18-21-23-26-29-33-37-53-59-40-57-50(35-31-27-24-20-16-12-8-3)54-38-55-51(36-32-28-25-22-19-15-11-7-2)56-39-58-52(34-30-17-13-9-4)60-41-61(53)72-64(44-75)71(60)82-47-80-69(58)62(42-73)67(56)78-45-77-66(55)49(5)65(54)76-46-79-68(57)63(43-74)70(59)81-48-83-72/h49-72H,6-48,73-75H2,1-5H3
InChIKeyNTFLJXHLPZYQRV-UHFFFAOYSA-N
MW1166.85 g/mol
LogP15.90
Rot. Bonds35

About [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine

[12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine (PubChem CID 5232564) has the molecular formula C72H131N3O8 and a molecular weight of 1166.85 g/mol. Its IUPAC name is [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine.

Molecular Properties

Compound Name[12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine
PubChem CID5232564
Molecular FormulaC72H131N3O8
Molecular Weight1166.85 g/mol
Exact Mass1165.99
IUPAC Name[12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine
SMILESCCCCCCCCCCCC1C2CC3C(CCCCCCCCC)C4CC5C(CCCCCCCCCC)C6CC7C(CCCCCC)C8CC1C1OCOC2C(CN)C3OCOC4C(C)C5OCOC6C(CN)C7OCOC8C1CN
InChIInChI=1S/C72H131N3O8/c1-6-10-14-18-21-23-26-29-33-37-53-59-40-57-50(35-31-27-24-20-16-12-8-3)54-38-55-51(36-32-28-25-22-19-15-11-7-2)56-39-58-52(34-30-17-13-9-4)60-41-61(53)72-64(44-75)71(60)82-47-80-69(58)62(42-73)67(56)78-45-77-66(55)49(5)65(54)76-46-79-68(57)63(43-74)70(59)81-48-83-72/h49-72H,6-48,73-75H2,1-5H3
InChIKeyNTFLJXHLPZYQRV-UHFFFAOYSA-N
XLogP15.90
TPSA151.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.85
LogP ≤ 515.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine with MolForge

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Related Compounds

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CID 161402447
1-heptyl-2,3,4,5-tetramethylcyclopentane
CID 59076832
1,2-dimethyl-3-pentylcyclopropane
CID 524654
(4S)-2-methyl-3-pentyl-5-oxabicyclo[2.1.1]hexane
CID 147411866
1,3-dimethyl-2-pentylcyclobutane
CID 91222798
[3-(aminomethyl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]methanamine
CID 122645180
1,2-dimethyl-3-pentylcyclopropane;ethane
CID 143707793
1-methyl-2-pentyl-3-propylcyclopropane
CID 123315526
ethene;2-hexadecyloxirane
CID 174880180
2-nonylcyclopentane-1,3-diol
CID 163304158

Frequently Asked Questions

What is the IUPAC name of [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine?
The IUPAC name of [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine (CID 5232564) is [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine.
What is the SMILES notation for [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine?
The canonical SMILES for [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine is CCCCCCCCCCCC1C2CC3C(CCCCCCCCC)C4CC5C(CCCCCCCCCC)C6CC7C(CCCCCC)C8CC1C1OCOC2C(CN)C3OCOC4C(C)C5OCOC6C(CN)C7OCOC8C1CN.
What is the InChIKey of [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine?
The InChIKey is NTFLJXHLPZYQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H131N3O8/c1-6-10-14-18-21-23-26-29-33-37-53-59-40-57-50(35-31-27-24-20-16-12-8-3)54-38-55-51(36-32-28-25-22-19-15-11-7-2)56-39-58-52(34-30-17-13-9-4)60-41-61(53)72-64(44-75)71(60)82-47-80-69(58)62(42-73)67(56)78-45-77-66(55)49(5)65(54)76-46-79-68(57)63(43-74)70(59)81-48-83-72/h49-72H,6-48,73-75H2,1-5H3.
What are the key properties of [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine?
[12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine has a molecular weight of 1166.85 g/mol, XLogP of 15.90, 35 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [12,18-bis(aminomethyl)-37-decyl-33-hexyl-39-methyl-25-nonyl-29-undecyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetracontan-6-yl]methanamine is sourced from PubChem (CID 5232564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).