CID 169426451

C60H152BN32O3 — CID 169426451

IUPAC—
SMILESC.NCCN(CCN)CCN.NCCN(CCN)CCN.NCCN1CCN(CCN)CC1.NCCN1CCN(CCN)CC1.NCCNCCN1CCNCC1.NCCNCCNCCN.O=C1NCCN1CCN1CCNC1=O.O=C1NCCN1CCN1CCNCC1.[B].[H][2H]
InChIInChI=1S/C9H18N4O.C8H14N4O2.3C8H20N4.3C6H18N4.CH4.B.H2/c14-9-11-3-6-13(9)8-7-12-4-1-10-2-5-12;13-7-9-1-3-11(7)5-6-12-4-2-10-8(12)14;2*9-1-3-11-5-7-12(4-2-10)8-6-11;9-1-2-10-3-6-12-7-4-11-5-8-12;2*7-1-4-10(5-2-8)6-3-9;7-1-3-9-5-6-10-4-2-8;;;/h10H,1-8H2,(H,11,14);1-6H2,(H,9,13)(H,10,14);2*1-10H2;10-11H,1-9H2;2*1-9H2;9-10H,1-8H2;1H4;;1H/i;;;;;;;;;;1+1
InChIKeyDCGZTUPSBDHNFS-PSZXADNCSA-N
MW1381.92 g/mol
LogP-11.65
Rot. Bonds38

About CID 169426451

CID 169426451 (PubChem CID 169426451) has the molecular formula C60H152BN32O3 and a molecular weight of 1381.92 g/mol.

Molecular Properties

Compound NameCID 169426451
PubChem CID169426451
Molecular FormulaC60H152BN32O3
Molecular Weight1381.92 g/mol
Exact Mass1381.29
IUPAC Name—
SMILESC.NCCN(CCN)CCN.NCCN(CCN)CCN.NCCN1CCN(CCN)CC1.NCCN1CCN(CCN)CC1.NCCNCCN1CCNCC1.NCCNCCNCCN.O=C1NCCN1CCN1CCNC1=O.O=C1NCCN1CCN1CCNCC1.[B].[H][2H]
InChIInChI=1S/C9H18N4O.C8H14N4O2.3C8H20N4.3C6H18N4.CH4.B.H2/c14-9-11-3-6-13(9)8-7-12-4-1-10-2-5-12;13-7-9-1-3-11(7)5-6-12-4-2-10-8(12)14;2*9-1-3-11-5-7-12(4-2-10)8-6-11;9-1-2-10-3-6-12-7-4-11-5-8-12;2*7-1-4-10(5-2-8)6-3-9;7-1-3-9-5-6-10-4-2-8;;;/h10H,1-8H2,(H,11,14);1-6H2,(H,9,13)(H,10,14);2*1-10H2;10-11H,1-9H2;2*1-9H2;9-10H,1-8H2;1H4;;1H/i;;;;;;;;;;1+1
InChIKeyDCGZTUPSBDHNFS-PSZXADNCSA-N
XLogP-11.65
TPSA521.35 Ų
H-Bond Donors21
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.92
LogP ≤ 5-11.65
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[bis(2-aminoethyl)amino]ethyl]ethane-1,2-diamine;N'-(2-piperazin-1-ylethyl)ethane-1,2-diamine
CID 67423531
1-(2-piperazin-1-ylethyl)imidazolidin-2-one;dihydrochloride
CID 47002685
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1-[2-(2-aminoethylamino)ethyl]imidazolidin-2-one;N'-(2-aminoethyl)-N'-(aminomethyl)ethane-1,2-diamine;1-(2-aminoethyl)imidazolidin-2-one;1,3-bis(2-aminoethyl)imidazolidin-2-one;ethane-1,2-diamine;imidazolidin-2-one;1-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazolidin-2-one;pentane-1,5-diamine
CID 158050196
N'-methyl-N'-[2-(2-piperazin-1-ylethylamino)ethyl]ethane-1,2-diamine;molecular hydrogen
CID 143986937
N'-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl]ethane-1,2-diamine;dihydrochloride
CID 86346365
2-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanamine
CID 130322012
1-[2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethyl]imidazolidin-2-one
CID 43253120
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;1-(2-aminoethyl)imidazolidin-2-one;1-(5-aminopentyl)imidazolidin-2-one;1,3-bis(2-aminoethyl)imidazolidin-2-one;ethane-1,2-diamine;imidazolidin-2-one;1-[2-(2-oxoimidazolidin-1-yl)ethyl]imidazolidin-2-one;pentane-1,5-diamine
CID 161181882
methane;2-piperazin-1-ylethanamine
CID 160655027
1-[2-[3-(dimethylamino)propylamino]ethyl]imidazolidin-2-one
CID 28583715
3-(aziridin-1-yl)-N-(2-piperazin-1-ylethyl)propan-1-amine
CID 544912
2-piperazin-1-ylethanamine;pyrrolidin-2-one
CID 174882748

Frequently Asked Questions

What is the IUPAC name of CID 169426451?
The IUPAC name of CID 169426451 (CID 169426451) is not available.
What is the SMILES notation for CID 169426451?
The canonical SMILES for CID 169426451 is C.NCCN(CCN)CCN.NCCN(CCN)CCN.NCCN1CCN(CCN)CC1.NCCN1CCN(CCN)CC1.NCCNCCN1CCNCC1.NCCNCCNCCN.O=C1NCCN1CCN1CCNC1=O.O=C1NCCN1CCN1CCNCC1.[B].[H][2H].
What is the InChIKey of CID 169426451?
The InChIKey is DCGZTUPSBDHNFS-PSZXADNCSA-N. The full InChI is InChI=1S/C9H18N4O.C8H14N4O2.3C8H20N4.3C6H18N4.CH4.B.H2/c14-9-11-3-6-13(9)8-7-12-4-1-10-2-5-12;13-7-9-1-3-11(7)5-6-12-4-2-10-8(12)14;2*9-1-3-11-5-7-12(4-2-10)8-6-11;9-1-2-10-3-6-12-7-4-11-5-8-12;2*7-1-4-10(5-2-8)6-3-9;7-1-3-9-5-6-10-4-2-8;;;/h10H,1-8H2,(H,11,14);1-6H2,(H,9,13)(H,10,14);2*1-10H2;10-11H,1-9H2;2*1-9H2;9-10H,1-8H2;1H4;;1H/i;;;;;;;;;;1+1.
What are the key properties of CID 169426451?
CID 169426451 has a molecular weight of 1381.92 g/mol, XLogP of -11.65, 38 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169426451 is sourced from PubChem (CID 169426451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).