N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide

C90H126F26N15O8+ — CID 71722926

IUPACN-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide
SMILESNCCCCCCN(CC(N)=O)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC3
InChIInChI=1S/C90H125F26N15O8/c91-79(92,81(95,96)83(99,100)85(103,104)87(107,108)89(111,112)113)33-49-124-47-27-29-61-51-65-69(53-67(61)124)139-70-54-68-62(30-28-48-125(68)50-34-80(93,94)82(97,98)84(101,102)86(105,106)88(109,110)90(114,115)116)52-66(70)77(65)63-31-13-14-32-64(63)78(138)131(46-26-12-6-20-40-122)60-76(137)130(45-25-11-5-19-39-121)59-75(136)129(44-24-10-4-18-38-120)58-74(135)128(43-23-9-3-17-37-119)57-73(134)127(42-22-8-2-16-36-118)56-72(133)126(55-71(123)132)41-21-7-1-15-35-117/h13-14,31-32,51-54H,1-12,15-30,33-50,55-60,117-122H2,(H-,123,132)/p+1
InChIKeyCSKWHQROCDTVOH-UHFFFAOYSA-O
MW2040.04 g/mol
LogP13.67
Rot. Bonds64

About N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide

N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide (PubChem CID 71722926) has the molecular formula C90H126F26N15O8+ and a molecular weight of 2040.04 g/mol. Its IUPAC name is N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide
PubChem CID71722926
Molecular FormulaC90H126F26N15O8+
Molecular Weight2040.04 g/mol
Exact Mass2038.95
IUPAC NameN-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide
SMILESNCCCCCCN(CC(N)=O)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC3
InChIInChI=1S/C90H125F26N15O8/c91-79(92,81(95,96)83(99,100)85(103,104)87(107,108)89(111,112)113)33-49-124-47-27-29-61-51-65-69(53-67(61)124)139-70-54-68-62(30-28-48-125(68)50-34-80(93,94)82(97,98)84(101,102)86(105,106)88(109,110)90(114,115)116)52-66(70)77(65)63-31-13-14-32-64(63)78(138)131(46-26-12-6-20-40-122)60-76(137)130(45-25-11-5-19-39-121)59-75(136)129(44-24-10-4-18-38-120)58-74(135)128(43-23-9-3-17-37-119)57-73(134)127(42-22-8-2-16-36-118)56-72(133)126(55-71(123)132)41-21-7-1-15-35-117/h13-14,31-32,51-54H,1-12,15-30,33-50,55-60,117-122H2,(H-,123,132)/p+1
InChIKeyCSKWHQROCDTVOH-UHFFFAOYSA-O
XLogP13.67
TPSA336.55 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds64
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002040.04
LogP ≤ 513.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide?
The IUPAC name of N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide (CID 71722926) is N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide.
What is the SMILES notation for N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide?
The canonical SMILES for N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide is NCCCCCCN(CC(N)=O)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=[N+](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC3.
What is the InChIKey of N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide?
The InChIKey is CSKWHQROCDTVOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C90H125F26N15O8/c91-79(92,81(95,96)83(99,100)85(103,104)87(107,108)89(111,112)113)33-49-124-47-27-29-61-51-65-69(53-67(61)124)139-70-54-68-62(30-28-48-125(68)50-34-80(93,94)82(97,98)84(101,102)86(105,106)88(109,110)90(114,115)116)52-66(70)77(65)63-31-13-14-32-64(63)78(138)131(46-26-12-6-20-40-122)60-76(137)130(45-25-11-5-19-39-121)59-75(136)129(44-24-10-4-18-38-120)58-74(135)128(43-23-9-3-17-37-119)57-73(134)127(42-22-8-2-16-36-118)56-72(133)126(55-71(123)132)41-21-7-1-15-35-117/h13-14,31-32,51-54H,1-12,15-30,33-50,55-60,117-122H2,(H-,123,132)/p+1.
What are the key properties of N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide?
N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide has a molecular weight of 2040.04 g/mol, XLogP of 13.67, 64 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-N-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzamide is sourced from PubChem (CID 71722926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).