1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane

C60H118N4 — CID 174384142

IUPAC1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane
SMILESCCCC(CCCC(CCCC(CCCCN1CCCCCCCCCCC1)N1CCCCCCCCCCC1)N1CCCCCCCCCCC1)N1CCCCCCCCCCC1
InChIInChI=1S/C60H118N4/c1-2-43-58(62-52-34-25-17-9-4-10-18-26-35-53-62)45-41-47-60(64-56-38-29-21-13-6-14-22-30-39-57-64)48-42-46-59(63-54-36-27-19-11-5-12-20-28-37-55-63)44-31-40-51-61-49-32-23-15-7-3-8-16-24-33-50-61/h58-60H,2-57H2,1H3
InChIKeyFHIPACZMVHNTOP-UHFFFAOYSA-N
MW895.63 g/mol
LogP17.71
Rot. Bonds18

About 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane

1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane (PubChem CID 174384142) has the molecular formula C60H118N4 and a molecular weight of 895.63 g/mol. Its IUPAC name is 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane.

Molecular Properties

Compound Name1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane
PubChem CID174384142
Molecular FormulaC60H118N4
Molecular Weight895.63 g/mol
Exact Mass894.94
IUPAC Name1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane
SMILESCCCC(CCCC(CCCC(CCCCN1CCCCCCCCCCC1)N1CCCCCCCCCCC1)N1CCCCCCCCCCC1)N1CCCCCCCCCCC1
InChIInChI=1S/C60H118N4/c1-2-43-58(62-52-34-25-17-9-4-10-18-26-35-53-62)45-41-47-60(64-56-38-29-21-13-6-14-22-30-39-57-64)48-42-46-59(63-54-36-27-19-11-5-12-20-28-37-55-63)44-31-40-51-61-49-32-23-15-7-3-8-16-24-33-50-61/h58-60H,2-57H2,1H3
InChIKeyFHIPACZMVHNTOP-UHFFFAOYSA-N
XLogP17.71
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.63
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decan-4-ylpiperidine
CID 142178259
1-octan-4-ylazonane
CID 123427772
methane;1-octan-4-ylpiperidine
CID 143122058
1-hexadecan-5-ylpiperidine
CID 175488405
1-undecan-5-ylpiperidine
CID 174506253
1-[(4R)-octan-4-yl]azetidine
CID 170061956
1-octadecan-4-ylaziridine
CID 87223215
1-octylazonane
CID 20533821
1-decylpiperidine
CID 4649960
1-dodecylazepane
CID 3366129
1-(4-pentylnonyl)piperidine
CID 68557490
1-decan-3-ylpiperidine
CID 68984931

Frequently Asked Questions

What is the IUPAC name of 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane?
The IUPAC name of 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane (CID 174384142) is 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane.
What is the SMILES notation for 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane?
The canonical SMILES for 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane is CCCC(CCCC(CCCC(CCCCN1CCCCCCCCCCC1)N1CCCCCCCCCCC1)N1CCCCCCCCCCC1)N1CCCCCCCCCCC1.
What is the InChIKey of 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane?
The InChIKey is FHIPACZMVHNTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118N4/c1-2-43-58(62-52-34-25-17-9-4-10-18-26-35-53-62)45-41-47-60(64-56-38-29-21-13-6-14-22-30-39-57-64)48-42-46-59(63-54-36-27-19-11-5-12-20-28-37-55-63)44-31-40-51-61-49-32-23-15-7-3-8-16-24-33-50-61/h58-60H,2-57H2,1H3.
What are the key properties of 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane?
1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane has a molecular weight of 895.63 g/mol, XLogP of 17.71, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,9-bis(azacyclododec-1-yl)-1-[4-(azacyclododec-1-yl)heptyl]nonyl]-azacyclododecane is sourced from PubChem (CID 174384142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).