6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane

C30H45N4O3+ — CID 161468885

IUPAC6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane
SMILESC.CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)NCCCCCC(=O)O)c2c1
InChIInChI=1S/C29H40N4O3.CH4/c1-31(2)24-15-13-22-19-23-14-16-25(32(3)4)21-27(23)33(26(22)20-24)18-10-6-7-11-28(34)30-17-9-5-8-12-29(35)36;/h13-16,19-21H,5-12,17-18H2,1-4H3,(H-,30,34,35,36);1H4/p+1
InChIKeyUEAXZVSEBMVSSA-UHFFFAOYSA-O
MW509.72 g/mol
LogP5.37
Rot. Bonds14

About 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane

6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane (PubChem CID 161468885) has the molecular formula C30H45N4O3+ and a molecular weight of 509.72 g/mol. Its IUPAC name is 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane.

Molecular Properties

Compound Name6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane
PubChem CID161468885
Molecular FormulaC30H45N4O3+
Molecular Weight509.72 g/mol
Exact Mass509.35
IUPAC Name6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane
SMILESC.CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)NCCCCCC(=O)O)c2c1
InChIInChI=1S/C29H40N4O3.CH4/c1-31(2)24-15-13-22-19-23-14-16-25(32(3)4)21-27(23)33(26(22)20-24)18-10-6-7-11-28(34)30-17-9-5-8-12-29(35)36;/h13-16,19-21H,5-12,17-18H2,1-4H3,(H-,30,34,35,36);1H4/p+1
InChIKeyUEAXZVSEBMVSSA-UHFFFAOYSA-O
XLogP5.37
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane with MolForge

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Related Compounds

butyl N-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentyl]carbamate
CID 87093763
6-[[4-[[6-[5-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]pentylamino]-6-oxohexyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-N-[11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-6-oxoundecyl]hexanamide
CID 58709393
N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 59623624
6-[[2-[4-(dimethylamino)phenyl]acetyl]amino]hexanoic acid
CID 57495425
11-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]undecyl acetate
CID 177434369
10-[3-[5-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]pentylamino]propyl]-3-N,3-N,6-N,6-N-tetramethylacridin-10-ium-3,6-diamine
CID 158885810
8-[4-[3,7-bis(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-10-ylidene]butanoylamino]octanoic acid
CID 142608790
1-[3-[14-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]-9-oxotetradecanoyl]phenyl]-14-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]tetradecane-1,9-dione
CID 149027558
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910

Frequently Asked Questions

What is the IUPAC name of 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane?
The IUPAC name of 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane (CID 161468885) is 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane.
What is the SMILES notation for 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane?
The canonical SMILES for 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane is C.CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCCCC(=O)NCCCCCC(=O)O)c2c1.
What is the InChIKey of 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane?
The InChIKey is UEAXZVSEBMVSSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H40N4O3.CH4/c1-31(2)24-15-13-22-19-23-14-16-25(32(3)4)21-27(23)33(26(22)20-24)18-10-6-7-11-28(34)30-17-9-5-8-12-29(35)36;/h13-16,19-21H,5-12,17-18H2,1-4H3,(H-,30,34,35,36);1H4/p+1.
What are the key properties of 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane?
6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane has a molecular weight of 509.72 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]hexanoic acid;methane is sourced from PubChem (CID 161468885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).