6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide

C80H166I2N2 — CID 173212033

IUPAC6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide
SMILESCCCCCCCCCCCCC(N)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCN)(CCCCCCCCCCCC)CCCCCCCCCCCC.I.I
InChIInChI=1S/C80H164N2.2HI/c1-7-13-19-25-31-37-43-49-55-62-70-78(72-64-61-69-77-81,71-63-56-50-44-38-32-26-20-14-8-2)79(73-65-57-51-45-39-33-27-21-15-9-3,74-66-58-52-46-40-34-28-22-16-10-4)80(82,75-67-59-53-47-41-35-29-23-17-11-5)76-68-60-54-48-42-36-30-24-18-12-6;;/h7-77,81-82H2,1-6H3;2*1H
InChIKeySTNONANYJRMBSV-UHFFFAOYSA-N
MW1410.03 g/mol
LogP30.28
Rot. Bonds73

About 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide

6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide (PubChem CID 173212033) has the molecular formula C80H166I2N2 and a molecular weight of 1410.03 g/mol. Its IUPAC name is 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide.

Molecular Properties

Compound Name6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide
PubChem CID173212033
Molecular FormulaC80H166I2N2
Molecular Weight1410.03 g/mol
Exact Mass1409.11
IUPAC Name6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide
SMILESCCCCCCCCCCCCC(N)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCN)(CCCCCCCCCCCC)CCCCCCCCCCCC.I.I
InChIInChI=1S/C80H164N2.2HI/c1-7-13-19-25-31-37-43-49-55-62-70-78(72-64-61-69-77-81,71-63-56-50-44-38-32-26-20-14-8-2)79(73-65-57-51-45-39-33-27-21-15-9-3,74-66-58-52-46-40-34-28-22-16-10-4)80(82,75-67-59-53-47-41-35-29-23-17-11-5)76-68-60-54-48-42-36-30-24-18-12-6;;/h7-77,81-82H2,1-6H3;2*1H
InChIKeySTNONANYJRMBSV-UHFFFAOYSA-N
XLogP30.28
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds73
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.03
LogP ≤ 530.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 90777145
hexadecan-1-amine;hydroiodide
CID 173125534
decan-1-amine;tetrakis(hexane);hydroiodide
CID 173346664
4-pentadecylheptane-1,4,7-triamine
CID 156536321
9,9,10-triethyldodecane-1,10-diamine
CID 22292334
6,7-dipentyldodecane-6,7-diamine
CID 23346628
calcium;hexan-1-amine;difluoride
CID 160795934
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
CID 23045943
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide?
The IUPAC name of 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide (CID 173212033) is 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide.
What is the SMILES notation for 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide?
The canonical SMILES for 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide is CCCCCCCCCCCCC(N)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCN)(CCCCCCCCCCCC)CCCCCCCCCCCC.I.I.
What is the InChIKey of 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide?
The InChIKey is STNONANYJRMBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H164N2.2HI/c1-7-13-19-25-31-37-43-49-55-62-70-78(72-64-61-69-77-81,71-63-56-50-44-38-32-26-20-14-8-2)79(73-65-57-51-45-39-33-27-21-15-9-3,74-66-58-52-46-40-34-28-22-16-10-4)80(82,75-67-59-53-47-41-35-29-23-17-11-5)76-68-60-54-48-42-36-30-24-18-12-6;;/h7-77,81-82H2,1-6H3;2*1H.
What are the key properties of 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide?
6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide has a molecular weight of 1410.03 g/mol, XLogP of 30.28, 73 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8-pentadodecylicosane-1,8-diamine;dihydroiodide is sourced from PubChem (CID 173212033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).