N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide

C42H55N6O2+ — CID 155515037

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide
SMILESNCCCNCCCCNCCCNC(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C42H54N6O2/c43-17-9-20-44-18-3-4-19-45-21-10-22-46-42(49)32-14-2-1-13-31(32)37-35-27-29-11-5-23-47-25-7-15-33(38(29)47)40(35)50-41-34-16-8-26-48-24-6-12-30(39(34)48)28-36(37)41/h1-2,13-14,27-28,44-45H,3-12,15-26,43H2/p+1
InChIKeyBNEGQSBUWPKWFF-UHFFFAOYSA-O
MW675.94 g/mol
LogP3.55
Rot. Bonds14

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide (PubChem CID 155515037) has the molecular formula C42H55N6O2+ and a molecular weight of 675.94 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide
PubChem CID155515037
Molecular FormulaC42H55N6O2+
Molecular Weight675.94 g/mol
Exact Mass675.44
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide
SMILESNCCCNCCCCNCCCNC(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C42H54N6O2/c43-17-9-20-44-18-3-4-19-45-21-10-22-46-42(49)32-14-2-1-13-31(32)37-35-27-29-11-5-23-47-25-7-15-33(38(29)47)40(35)50-41-34-16-8-26-48-24-6-12-30(39(34)48)28-36(37)41/h1-2,13-14,27-28,44-45H,3-12,15-26,43H2/p+1
InChIKeyBNEGQSBUWPKWFF-UHFFFAOYSA-O
XLogP3.55
TPSA94.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.94
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide (CID 155515037) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide is NCCCNCCCCNCCCNC(=O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide?
The InChIKey is BNEGQSBUWPKWFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H54N6O2/c43-17-9-20-44-18-3-4-19-45-21-10-22-46-42(49)32-14-2-1-13-31(32)37-35-27-29-11-5-23-47-25-7-15-33(38(29)47)40(35)50-41-34-16-8-26-48-24-6-12-30(39(34)48)28-36(37)41/h1-2,13-14,27-28,44-45H,3-12,15-26,43H2/p+1.
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide has a molecular weight of 675.94 g/mol, XLogP of 3.55, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzamide is sourced from PubChem (CID 155515037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).