[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium

C44H67N5O7+2 — CID 177234383

IUPAC[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
SMILESCOc1ccc(C(OCC(CO)NC(=O)C(CCCCNC(=O)CCC[N+](C)(C)C)NC(=O)CCC[N+](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H65N5O7/c1-48(2,3)30-14-19-41(51)45-29-13-12-18-40(47-42(52)20-15-31-49(4,5)6)43(53)46-37(32-50)33-56-44(34-16-10-9-11-17-34,35-21-25-38(54-7)26-22-35)36-23-27-39(55-8)28-24-36/h9-11,16-17,21-28,37,40,50H,12-15,18-20,29-33H2,1-8H3,(H-2,45,46,47,51,52,53)/p+2
InChIKeyFUBDHBDCUSBKKE-UHFFFAOYSA-P
MW778.05 g/mol
LogP4.23
Rot. Bonds25

About [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium

[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium (PubChem CID 177234383) has the molecular formula C44H67N5O7+2 and a molecular weight of 778.05 g/mol. Its IUPAC name is [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
PubChem CID177234383
Molecular FormulaC44H67N5O7+2
Molecular Weight778.05 g/mol
Exact Mass777.50
IUPAC Name[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
SMILESCOc1ccc(C(OCC(CO)NC(=O)C(CCCCNC(=O)CCC[N+](C)(C)C)NC(=O)CCC[N+](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H65N5O7/c1-48(2,3)30-14-19-41(51)45-29-13-12-18-40(47-42(52)20-15-31-49(4,5)6)43(53)46-37(32-50)33-56-44(34-16-10-9-11-17-34,35-21-25-38(54-7)26-22-35)36-23-27-39(55-8)28-24-36/h9-11,16-17,21-28,37,40,50H,12-15,18-20,29-33H2,1-8H3,(H-2,45,46,47,51,52,53)/p+2
InChIKeyFUBDHBDCUSBKKE-UHFFFAOYSA-P
XLogP4.23
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.05
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium with MolForge

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Related Compounds

N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172990068
N-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-hydroxyhexyl]acridine-9-carboxamide
CID 169433005
N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(hex-5-ynoylamino)-6-oxohexyl]hex-5-ynamide
CID 118248995
ethane;[4-[[1-[[1-[hydroxy(methoxy)phosphanyl]oxy-3-methoxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234373
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
3-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]propanamide
CID 102343807
6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
CID 68809639
N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 15403823
methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate
CID 177254517
N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-(6-hydroxyhexylamino)-1-oxopropan-2-yl]-5-[3-[bis(4-methoxyphenyl)-phenylmethyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanamide
CID 101040392
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-[5-(dithiolan-3-yl)pentanoylamino]hexyl] 4-oxohexanoate
CID 90168126

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium (CID 177234383) is [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium is COc1ccc(C(OCC(CO)NC(=O)C(CCCCNC(=O)CCC[N+](C)(C)C)NC(=O)CCC[N+](C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
The InChIKey is FUBDHBDCUSBKKE-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H65N5O7/c1-48(2,3)30-14-19-41(51)45-29-13-12-18-40(47-42(52)20-15-31-49(4,5)6)43(53)46-37(32-50)33-56-44(34-16-10-9-11-17-34,35-21-25-38(54-7)26-22-35)36-23-27-39(55-8)28-24-36/h9-11,16-17,21-28,37,40,50H,12-15,18-20,29-33H2,1-8H3,(H-2,45,46,47,51,52,53)/p+2.
What are the key properties of [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium?
[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium has a molecular weight of 778.05 g/mol, XLogP of 4.23, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 177234383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).